Molecule SMILES: CCN(C=O)C1CC1O
Rotational constants A, B, C (GHz): 1.81526, 1.51595, 1.00352
Dipole moment mu (Debye): 2.414
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.257
Electronic spatial extent r2 (Bohr^2): 1262.4683
Zero-point vibrational energy (Hartree): 0.16917
Internal energy at 0 K (Hartree): -440.283538
Internal energy at 298.15 K (Hartree): -440.273522
Enthalpy at 298.15 K (Hartree): -440.272578
Free energy at 298.15 K (Hartree): -440.319077
Heat capacity at 298.15 K (cal/mol K): 35.944
Atomization energy at 0 K (kcal/mol): -1874.2965919561
Atomization energy at 298.15 K (kcal/mol): -1885.786281746
Atomization enthalpy at 298.15 K (kcal/mol): -1897.048185769
Atomization free energy at 298.15 K (kcal/mol): -1740.093124653