Molecule SMILES: C1CC2C1C21COCO1
Rotational constants A, B, C (GHz): 3.92086, 1.26916, 1.16167
Dipole moment mu (Debye): 1.5427
Isotropic polarizability alpha (Bohr^3): 74.61
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1109.7231
Zero-point vibrational energy (Hartree): 0.160674
Internal energy at 0 K (Hartree): -422.985114
Internal energy at 298.15 K (Hartree): -422.977511
Enthalpy at 298.15 K (Hartree): -422.976567
Free energy at 298.15 K (Hartree): -423.017837
Heat capacity at 298.15 K (cal/mol K): 29.294
Atomization energy at 0 K (kcal/mol): -1835.9796373981
Atomization energy at 298.15 K (kcal/mol): -1848.0955811701
Atomization enthalpy at 298.15 K (kcal/mol): -1858.764489188
Atomization free energy at 298.15 K (kcal/mol): -1707.0026925561