Molecule SMILES: CC1CN2CC12C=O
Rotational constants A, B, C (GHz): 3.54505, 1.69811, 1.40273
Dipole moment mu (Debye): 3.8306
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 931.7016
Zero-point vibrational energy (Hartree): 0.141422
Internal energy at 0 K (Hartree): -363.827027
Internal energy at 298.15 K (Hartree): -363.819278
Enthalpy at 298.15 K (Hartree): -363.818334
Free energy at 298.15 K (Hartree): -363.859045
Heat capacity at 298.15 K (cal/mol K): 28.652
Atomization energy at 0 K (kcal/mol): -1628.698354482
Atomization energy at 298.15 K (kcal/mol): -1638.944948943
Atomization enthalpy at 298.15 K (kcal/mol): -1648.42849246
Atomization free energy at 298.15 K (kcal/mol): -1515.039531839