Molecule SMILES: CC1(C)C2CN1CC2=O
Rotational constants A, B, C (GHz): 2.77223, 1.56483, 1.37932
Dipole moment mu (Debye): 2.1948
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1034.6757
Zero-point vibrational energy (Hartree): 0.17139
Internal energy at 0 K (Hartree): -403.131694
Internal energy at 298.15 K (Hartree): -403.123503
Enthalpy at 298.15 K (Hartree): -403.122559
Free energy at 298.15 K (Hartree): -403.163931
Heat capacity at 298.15 K (cal/mol K): 32.738
Atomization energy at 0 K (kcal/mol): -1915.688968123
Atomization energy at 298.15 K (kcal/mol): -1928.3244893471
Atomization enthalpy at 298.15 K (kcal/mol): -1939.58639337
Atomization free energy at 298.15 K (kcal/mol): -1779.6694897741