Molecule SMILES: CC1CN2C1C2C(C)=O
Rotational constants A, B, C (GHz): 3.57755, 1.09316, 1.02324
Dipole moment mu (Debye): 1.8528
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1280.3361
Zero-point vibrational energy (Hartree): 0.169612
Internal energy at 0 K (Hartree): -403.122394
Internal energy at 298.15 K (Hartree): -403.113292
Enthalpy at 298.15 K (Hartree): -403.112347
Free energy at 298.15 K (Hartree): -403.156653
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1909.853134423
Atomization energy at 298.15 K (kcal/mol): -1921.9169949481
Atomization enthalpy at 298.15 K (kcal/mol): -1933.178271462
Atomization free energy at 298.15 K (kcal/mol): -1775.102479272