Molecule SMILES: CNC(=O)C1CCC1O
Rotational constants A, B, C (GHz): 3.06821, 1.10083, 0.95537
Dipole moment mu (Debye): 4.2747
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2452
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1316.4637
Zero-point vibrational energy (Hartree): 0.17129
Internal energy at 0 K (Hartree): -440.310506
Internal energy at 298.15 K (Hartree): -440.301017
Enthalpy at 298.15 K (Hartree): -440.300072
Free energy at 298.15 K (Hartree): -440.345843
Heat capacity at 298.15 K (cal/mol K): 34.516
Atomization energy at 0 K (kcal/mol): -1891.219254668
Atomization energy at 298.15 K (kcal/mol): -1903.039641701
Atomization enthalpy at 298.15 K (kcal/mol): -1914.300918215
Atomization free energy at 298.15 K (kcal/mol): -1756.889030547