Molecule SMILES: CC1OCC11CC1CO
Rotational constants A, B, C (GHz): 2.32288, 1.1801, 1.12683
Dipole moment mu (Debye): 2.921
Isotropic polarizability alpha (Bohr^3): 79.07
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1255.254
Zero-point vibrational energy (Hartree): 0.181042
Internal energy at 0 K (Hartree): -424.187147
Internal energy at 298.15 K (Hartree): -424.17754
Enthalpy at 298.15 K (Hartree): -424.176596
Free energy at 298.15 K (Hartree): -424.22183
Heat capacity at 298.15 K (cal/mol K): 35.463
Atomization energy at 0 K (kcal/mol): -1962.4145432811
Atomization energy at 298.15 K (kcal/mol): -1975.0500645051
Atomization enthalpy at 298.15 K (kcal/mol): -1986.904964533
Atomization free energy at 298.15 K (kcal/mol): -1821.296554307