Molecule SMILES: CC1CC2CC(=O)N12
Rotational constants A, B, C (GHz): 2.99497, 2.39119, 1.57007
Dipole moment mu (Debye): 3.5406
Isotropic polarizability alpha (Bohr^3): 68.15
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0005
HOMO-LUMO gap (Hartree): 0.2349
Electronic spatial extent r2 (Bohr^2): 840.3843
Zero-point vibrational energy (Hartree): 0.142824
Internal energy at 0 K (Hartree): -363.858914
Internal energy at 298.15 K (Hartree): -363.851754
Enthalpy at 298.15 K (Hartree): -363.85081
Free energy at 298.15 K (Hartree): -363.890208
Heat capacity at 298.15 K (cal/mol K): 27.453
Atomization energy at 0 K (kcal/mol): -1648.7077339651
Atomization energy at 298.15 K (kcal/mol): -1659.3239312271
Atomization enthalpy at 298.15 K (kcal/mol): -1668.807474744
Atomization free energy at 298.15 K (kcal/mol): -1534.594594806