Molecule SMILES: CN1C2CC1(C)C2=O
Rotational constants A, B, C (GHz): 2.39643, 2.2531, 2.05957
Dipole moment mu (Debye): 2.0304
Isotropic polarizability alpha (Bohr^3): 69.93
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0073
HOMO-LUMO gap (Hartree): 0.2486
Electronic spatial extent r2 (Bohr^2): 823.6131
Zero-point vibrational energy (Hartree): 0.140842
Internal energy at 0 K (Hartree): -363.81354
Internal energy at 298.15 K (Hartree): -363.805696
Enthalpy at 298.15 K (Hartree): -363.804752
Free energy at 298.15 K (Hartree): -363.845276
Heat capacity at 298.15 K (cal/mol K): 29.443
Atomization energy at 0 K (kcal/mol): -1620.235140599
Atomization energy at 298.15 K (kcal/mol): -1630.4221217051
Atomization enthalpy at 298.15 K (kcal/mol): -1639.905665222
Atomization free energy at 298.15 K (kcal/mol): -1506.399360418