Molecule SMILES: CC12CN1CC2O
Rotational constants A, B, C (GHz): 3.71259, 2.78216, 2.14824
Dipole moment mu (Debye): 1.752
Isotropic polarizability alpha (Bohr^3): 60.53
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0648
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 682.7732
Zero-point vibrational energy (Hartree): 0.136497
Internal energy at 0 K (Hartree): -325.730097
Internal energy at 298.15 K (Hartree): -325.723075
Enthalpy at 298.15 K (Hartree): -325.72213
Free energy at 298.15 K (Hartree): -325.76065
Heat capacity at 298.15 K (cal/mol K): 26.439
Atomization energy at 0 K (kcal/mol): -1471.72195806
Atomization energy at 298.15 K (kcal/mol): -1481.535571311
Atomization enthalpy at 298.15 K (kcal/mol): -1490.426118823
Atomization free energy at 298.15 K (kcal/mol): -1366.270953137