Molecule SMILES: OCC(CC1C[NH2+]1)=N[O-]
Rotational constants A, B, C (GHz): 1.94329, 1.61318, 1.12942
Dipole moment mu (Debye): 8.0521
Isotropic polarizability alpha (Bohr^3): 78.03
HOMO energy (Hartree): -0.1261
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.1463
Electronic spatial extent r2 (Bohr^2): 1145.183
Zero-point vibrational energy (Hartree): 0.157672
Internal energy at 0 K (Hartree): -456.202959
Internal energy at 298.15 K (Hartree): -456.193877
Enthalpy at 298.15 K (Hartree): -456.192932
Free energy at 298.15 K (Hartree): -456.237112
Heat capacity at 298.15 K (cal/mol K): 34.05
Atomization energy at 0 K (kcal/mol): -1675.1283729011
Atomization energy at 298.15 K (kcal/mol): -1686.3149758441
Atomization enthalpy at 298.15 K (kcal/mol): -1696.983256353
Atomization free energy at 298.15 K (kcal/mol): -1546.4325520911