Molecule SMILES: CC1C2CC1(C)C2O
Rotational constants A, B, C (GHz): 2.62966, 1.91635, 1.65458
Dipole moment mu (Debye): 1.566
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0736
HOMO-LUMO gap (Hartree): 0.3202
Electronic spatial extent r2 (Bohr^2): 933.1446
Zero-point vibrational energy (Hartree): 0.176303
Internal energy at 0 K (Hartree): -348.960266
Internal energy at 298.15 K (Hartree): -348.951875
Enthalpy at 298.15 K (Hartree): -348.95093
Free energy at 298.15 K (Hartree): -348.992354
Heat capacity at 298.15 K (cal/mol K): 32.518
Atomization energy at 0 K (kcal/mol): -1860.568577563
Atomization energy at 298.15 K (kcal/mol): -1873.078596987
Atomization enthalpy at 298.15 K (kcal/mol): -1884.34050101
Atomization free energy at 298.15 K (kcal/mol): -1727.205344811