Molecule SMILES: CC1CN2CC12CC=O
Rotational constants A, B, C (GHz): 2.5278, 1.18897, 1.02576
Dipole moment mu (Debye): 2.721
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0239
HOMO-LUMO gap (Hartree): 0.2108
Electronic spatial extent r2 (Bohr^2): 1262.3813
Zero-point vibrational energy (Hartree): 0.169494
Internal energy at 0 K (Hartree): -403.115602
Internal energy at 298.15 K (Hartree): -403.106443
Enthalpy at 298.15 K (Hartree): -403.105499
Free energy at 298.15 K (Hartree): -403.150319
Heat capacity at 298.15 K (cal/mol K): 33.632
Atomization energy at 0 K (kcal/mol): -1905.5910932951
Atomization energy at 298.15 K (kcal/mol): -1917.6191858071
Atomization enthalpy at 298.15 K (kcal/mol): -1928.88108983
Atomization free energy at 298.15 K (kcal/mol): -1771.1278372661