Molecule SMILES: CC1CN2CC12C(C)=O
Rotational constants A, B, C (GHz): 2.53307, 1.44312, 1.10239
Dipole moment mu (Debye): 2.2967
Isotropic polarizability alpha (Bohr^3): 79.82
HOMO energy (Hartree): -0.2382
LUMO energy (Hartree): -0.0217
HOMO-LUMO gap (Hartree): 0.2165
Electronic spatial extent r2 (Bohr^2): 1180.5451
Zero-point vibrational energy (Hartree): 0.169515
Internal energy at 0 K (Hartree): -403.130761
Internal energy at 298.15 K (Hartree): -403.121528
Enthalpy at 298.15 K (Hartree): -403.120583
Free energy at 298.15 K (Hartree): -403.164806
Heat capacity at 298.15 K (cal/mol K): 34.357
Atomization energy at 0 K (kcal/mol): -1915.103502226
Atomization energy at 298.15 K (kcal/mol): -1927.0851590721
Atomization enthalpy at 298.15 K (kcal/mol): -1938.346435586
Atomization free energy at 298.15 K (kcal/mol): -1780.218560149