Molecule SMILES: CC1(CC2OC12)C1CO1
Rotational constants A, B, C (GHz): 3.13591, 1.35468, 1.16908
Dipole moment mu (Debye): 1.7075
Isotropic polarizability alpha (Bohr^3): 74.06
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): 0.0793
HOMO-LUMO gap (Hartree): 0.3316
Electronic spatial extent r2 (Bohr^2): 1102.4111
Zero-point vibrational energy (Hartree): 0.157893
Internal energy at 0 K (Hartree): -422.96122
Internal energy at 298.15 K (Hartree): -422.95295
Enthalpy at 298.15 K (Hartree): -422.952005
Free energy at 298.15 K (Hartree): -422.99394
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1820.9859373521
Atomization energy at 298.15 K (kcal/mol): -1832.683332621
Atomization enthalpy at 298.15 K (kcal/mol): -1843.35161313
Atomization free energy at 298.15 K (kcal/mol): -1692.007109983