Molecule SMILES: C[NH2+]CC(=N[O-])C1CO1
Rotational constants A, B, C (GHz): 2.05561, 1.26056, 0.8829
Dipole moment mu (Debye): 9.5538
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.1353
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.1544
Electronic spatial extent r2 (Bohr^2): 1348.7705
Zero-point vibrational energy (Hartree): 0.157509
Internal energy at 0 K (Hartree): -456.206824
Internal energy at 298.15 K (Hartree): -456.197202
Enthalpy at 298.15 K (Hartree): -456.196258
Free energy at 298.15 K (Hartree): -456.241487
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1677.553695186
Atomization energy at 298.15 K (kcal/mol): -1688.401443269
Atomization enthalpy at 298.15 K (kcal/mol): -1699.0703512871
Atomization free energy at 298.15 K (kcal/mol): -1549.1779039661