Molecule SMILES: OC12CC3C1CC3(O)C2
Rotational constants A, B, C (GHz): 3.07567, 1.4836, 1.47794
Dipole moment mu (Debye): 0.8761
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 984.9622
Zero-point vibrational energy (Hartree): 0.1601
Internal energy at 0 K (Hartree): -422.99344
Internal energy at 298.15 K (Hartree): -422.985983
Enthalpy at 298.15 K (Hartree): -422.985039
Free energy at 298.15 K (Hartree): -423.024601
Heat capacity at 298.15 K (cal/mol K): 31.47
Atomization energy at 0 K (kcal/mol): -1841.2042773321
Atomization energy at 298.15 K (kcal/mol): -1853.4118374181
Atomization enthalpy at 298.15 K (kcal/mol): -1864.080745436
Atomization free energy at 298.15 K (kcal/mol): -1711.247163432