Molecule SMILES: CNC(=O)C1CC1O
Rotational constants A, B, C (GHz): 4.57526, 1.28089, 1.14406
Dipole moment mu (Debye): 4.4249
Isotropic polarizability alpha (Bohr^3): 67.45
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1080.1869
Zero-point vibrational energy (Hartree): 0.141923
Internal energy at 0 K (Hartree): -401.019408
Internal energy at 298.15 K (Hartree): -401.010965
Enthalpy at 298.15 K (Hartree): -401.010021
Free energy at 298.15 K (Hartree): -401.05273
Heat capacity at 298.15 K (cal/mol K): 30.602
Atomization energy at 0 K (kcal/mol): -1612.743310648
Atomization energy at 298.15 K (kcal/mol): -1622.553786354
Atomization enthalpy at 298.15 K (kcal/mol): -1632.037329871
Atomization free energy at 298.15 K (kcal/mol): -1499.646736069