Molecule SMILES: CC1C(NC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.22806, 1.03048, 0.84548
Dipole moment mu (Debye): 3.841
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1395.4715
Zero-point vibrational energy (Hartree): 0.170756
Internal energy at 0 K (Hartree): -403.164949
Internal energy at 298.15 K (Hartree): -403.155784
Enthalpy at 298.15 K (Hartree): -403.15484
Free energy at 298.15 K (Hartree): -403.199431
Heat capacity at 298.15 K (cal/mol K): 33.962
Atomization energy at 0 K (kcal/mol): -1936.556779918
Atomization energy at 298.15 K (kcal/mol): -1948.581107376
Atomization enthalpy at 298.15 K (kcal/mol): -1959.843011399
Atomization free energy at 298.15 K (kcal/mol): -1801.946059274