Molecule SMILES: CC1C2CC2N(C)C1=O
Rotational constants A, B, C (GHz): 2.23608, 1.86009, 1.15764
Dipole moment mu (Debye): 3.4362
Isotropic polarizability alpha (Bohr^3): 79.53
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0298
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1108.964
Zero-point vibrational energy (Hartree): 0.171755
Internal energy at 0 K (Hartree): -403.187125
Internal energy at 298.15 K (Hartree): -403.178397
Enthalpy at 298.15 K (Hartree): -403.177453
Free energy at 298.15 K (Hartree): -403.220326
Heat capacity at 298.15 K (cal/mol K): 33.043
Atomization energy at 0 K (kcal/mol): -1950.472419502
Atomization energy at 298.15 K (kcal/mol): -1962.7709683931
Atomization enthalpy at 298.15 K (kcal/mol): -1974.032872416
Atomization free energy at 298.15 K (kcal/mol): -1815.0578598291