Molecule SMILES: CC1C(O)C11CCC1
Rotational constants A, B, C (GHz): 3.21065, 1.58615, 1.43505
Dipole moment mu (Debye): 1.3391
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 998.282
Zero-point vibrational energy (Hartree): 0.176354
Internal energy at 0 K (Hartree): -348.97707
Internal energy at 298.15 K (Hartree): -348.968446
Enthalpy at 298.15 K (Hartree): -348.967502
Free energy at 298.15 K (Hartree): -349.010015
Heat capacity at 298.15 K (cal/mol K): 32.324
Atomization energy at 0 K (kcal/mol): -1871.1132387991
Atomization energy at 298.15 K (kcal/mol): -1883.477048626
Atomization enthalpy at 298.15 K (kcal/mol): -1894.739580158
Atomization free energy at 298.15 K (kcal/mol): -1738.28778126