Molecule SMILES: CC1C(CC2CN12)C=O
Rotational constants A, B, C (GHz): 2.81636, 1.33182, 1.01703
Dipole moment mu (Debye): 2.0713
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2129
Electronic spatial extent r2 (Bohr^2): 1195.5766
Zero-point vibrational energy (Hartree): 0.171219
Internal energy at 0 K (Hartree): -403.146192
Internal energy at 298.15 K (Hartree): -403.137668
Enthalpy at 298.15 K (Hartree): -403.136724
Free energy at 298.15 K (Hartree): -403.179677
Heat capacity at 298.15 K (cal/mol K): 32.374
Atomization energy at 0 K (kcal/mol): -1924.7865936051
Atomization energy at 298.15 K (kcal/mol): -1937.2131543321
Atomization enthalpy at 298.15 K (kcal/mol): -1948.475058355
Atomization free energy at 298.15 K (kcal/mol): -1789.5502464881