Molecule SMILES: CN=C1CC(=NO)CO1
Rotational constants A, B, C (GHz): 5.72385, 0.86101, 0.75921
Dipole moment mu (Debye): 2.0159
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): -0.0139
HOMO-LUMO gap (Hartree): 0.2351
Electronic spatial extent r2 (Bohr^2): 1454.0924
Zero-point vibrational energy (Hartree): 0.134499
Internal energy at 0 K (Hartree): -455.117883
Internal energy at 298.15 K (Hartree): -455.108646
Enthalpy at 298.15 K (Hartree): -455.107701
Free energy at 298.15 K (Hartree): -455.153569
Heat capacity at 298.15 K (cal/mol K): 32.297
Atomization energy at 0 K (kcal/mol): -1622.0850371311
Atomization energy at 298.15 K (kcal/mol): -1631.3972706911
Atomization enthalpy at 298.15 K (kcal/mol): -1640.87955919
Atomization free energy at 298.15 K (kcal/mol): -1507.72214939