Molecule SMILES: CNC(=O)C1CC1CO
Rotational constants A, B, C (GHz): 3.49848, 0.83798, 0.77208
Dipole moment mu (Debye): 3.805
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2713
Electronic spatial extent r2 (Bohr^2): 1548.621
Zero-point vibrational energy (Hartree): 0.17023
Internal energy at 0 K (Hartree): -440.301232
Internal energy at 298.15 K (Hartree): -440.290971
Enthalpy at 298.15 K (Hartree): -440.290027
Free energy at 298.15 K (Hartree): -440.337404
Heat capacity at 298.15 K (cal/mol K): 36.247
Atomization energy at 0 K (kcal/mol): -1885.3997362021
Atomization energy at 298.15 K (kcal/mol): -1896.735686287
Atomization enthalpy at 298.15 K (kcal/mol): -1907.99759031
Atomization free energy at 298.15 K (kcal/mol): -1751.593482096