Molecule SMILES: CC1OC2CC3C1C23O
Rotational constants A, B, C (GHz): 2.94448, 1.49954, 1.43378
Dipole moment mu (Debye): 1.194
Isotropic polarizability alpha (Bohr^3): 74.14
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): 0.0732
HOMO-LUMO gap (Hartree): 0.2998
Electronic spatial extent r2 (Bohr^2): 1013.9059
Zero-point vibrational energy (Hartree): 0.159798
Internal energy at 0 K (Hartree): -422.994198
Internal energy at 298.15 K (Hartree): -422.986403
Enthalpy at 298.15 K (Hartree): -422.985459
Free energy at 298.15 K (Hartree): -423.025968
Heat capacity at 298.15 K (cal/mol K): 31.374
Atomization energy at 0 K (kcal/mol): -1841.6799291541
Atomization energy at 298.15 K (kcal/mol): -1853.675391198
Atomization enthalpy at 298.15 K (kcal/mol): -1864.344299216
Atomization free energy at 298.15 K (kcal/mol): -1712.104968235