Molecule SMILES: OC12CC(C1)(C2)C1CO1
Rotational constants A, B, C (GHz): 4.51994, 1.00774, 0.99845
Dipole moment mu (Debye): 0.4703
Isotropic polarizability alpha (Bohr^3): 76.06
HOMO energy (Hartree): -0.2597
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3387
Electronic spatial extent r2 (Bohr^2): 1241.1695
Zero-point vibrational energy (Hartree): 0.158971
Internal energy at 0 K (Hartree): -422.952608
Internal energy at 298.15 K (Hartree): -422.94449
Enthalpy at 298.15 K (Hartree): -422.943546
Free energy at 298.15 K (Hartree): -422.985466
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1815.5818298441
Atomization energy at 298.15 K (kcal/mol): -1827.374606481
Atomization enthalpy at 298.15 K (kcal/mol): -1838.043514499
Atomization free energy at 298.15 K (kcal/mol): -1686.6895987171