Molecule SMILES: C1CN(CC1=NO)C=O
Rotational constants A, B, C (GHz): 3.01961, 1.09594, 0.83268
Dipole moment mu (Debye): 3.7091
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.2378
Electronic spatial extent r2 (Bohr^2): 1321.7453
Zero-point vibrational energy (Hartree): 0.136253
Internal energy at 0 K (Hartree): -455.138468
Internal energy at 298.15 K (Hartree): -455.129917
Enthalpy at 298.15 K (Hartree): -455.128973
Free energy at 298.15 K (Hartree): -455.172439
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1635.002309896
Atomization energy at 298.15 K (kcal/mol): -1644.74501463
Atomization enthalpy at 298.15 K (kcal/mol): -1654.227930638
Atomization free energy at 298.15 K (kcal/mol): -1519.56324422