Molecule SMILES: CC1(CC2CN12)C=O
Rotational constants A, B, C (GHz): 3.57649, 1.84301, 1.56802
Dipole moment mu (Debye): 2.7527
Isotropic polarizability alpha (Bohr^3): 68.09
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 866.9394
Zero-point vibrational energy (Hartree): 0.14114
Internal energy at 0 K (Hartree): -363.82503
Internal energy at 298.15 K (Hartree): -363.81739
Enthalpy at 298.15 K (Hartree): -363.816446
Free energy at 298.15 K (Hartree): -363.856889
Heat capacity at 298.15 K (cal/mol K): 28.758
Atomization energy at 0 K (kcal/mol): -1627.4452190091
Atomization energy at 298.15 K (kcal/mol): -1637.760211951
Atomization enthalpy at 298.15 K (kcal/mol): -1647.243755468
Atomization free energy at 298.15 K (kcal/mol): -1513.6866224351