Molecule SMILES: CC12CC1(OC2)C1CO1
Rotational constants A, B, C (GHz): 2.86548, 1.32892, 1.19904
Dipole moment mu (Debye): 1.9813
Isotropic polarizability alpha (Bohr^3): 76.58
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.064
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1133.2318
Zero-point vibrational energy (Hartree): 0.157974
Internal energy at 0 K (Hartree): -422.961549
Internal energy at 298.15 K (Hartree): -422.95304
Enthalpy at 298.15 K (Hartree): -422.952096
Free energy at 298.15 K (Hartree): -422.99485
Heat capacity at 298.15 K (cal/mol K): 32.109
Atomization energy at 0 K (kcal/mol): -1821.1923878131
Atomization energy at 298.15 K (kcal/mol): -1832.739808431
Atomization enthalpy at 298.15 K (kcal/mol): -1843.408716449
Atomization free energy at 298.15 K (kcal/mol): -1692.578143173