Molecule SMILES: CC1(CC2(CN2)C1)C=O
Rotational constants A, B, C (GHz): 3.41625, 1.07557, 0.95722
Dipole moment mu (Debye): 2.2278
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): -0.0199
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1285.7007
Zero-point vibrational energy (Hartree): 0.169464
Internal energy at 0 K (Hartree): -403.123498
Internal energy at 298.15 K (Hartree): -403.114429
Enthalpy at 298.15 K (Hartree): -403.113485
Free energy at 298.15 K (Hartree): -403.157501
Heat capacity at 298.15 K (cal/mol K): 34.216
Atomization energy at 0 K (kcal/mol): -1910.545904359
Atomization energy at 298.15 K (kcal/mol): -1922.630472681
Atomization enthalpy at 298.15 K (kcal/mol): -1933.892376704
Atomization free energy at 298.15 K (kcal/mol): -1775.6346069041