Molecule SMILES: CC1C(C=O)N1C1CC1
Rotational constants A, B, C (GHz): 2.29481, 1.21564, 0.9215
Dipole moment mu (Debye): 3.0943
Isotropic polarizability alpha (Bohr^3): 82.67
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2065
Electronic spatial extent r2 (Bohr^2): 1331.8557
Zero-point vibrational energy (Hartree): 0.168961
Internal energy at 0 K (Hartree): -403.108272
Internal energy at 298.15 K (Hartree): -403.098869
Enthalpy at 298.15 K (Hartree): -403.097925
Free energy at 298.15 K (Hartree): -403.143118
Heat capacity at 298.15 K (cal/mol K): 34.505
Atomization energy at 0 K (kcal/mol): -1900.9914523251
Atomization energy at 298.15 K (kcal/mol): -1912.866432641
Atomization enthalpy at 298.15 K (kcal/mol): -1924.128336664
Atomization free energy at 298.15 K (kcal/mol): -1766.6091449571