Molecule SMILES: OC(CC1CC1)C1CO1
Rotational constants A, B, C (GHz): 3.35114, 0.89976, 0.80582
Dipole moment mu (Debye): 1.727
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): 0.0776
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1491.244
Zero-point vibrational energy (Hartree): 0.18148
Internal energy at 0 K (Hartree): -424.181739
Internal energy at 298.15 K (Hartree): -424.172224
Enthalpy at 298.15 K (Hartree): -424.17128
Free energy at 298.15 K (Hartree): -424.217133
Heat capacity at 298.15 K (cal/mol K): 35.085
Atomization energy at 0 K (kcal/mol): -1959.0209746091
Atomization energy at 298.15 K (kcal/mol): -1971.7142266611
Atomization enthalpy at 298.15 K (kcal/mol): -1983.569126689
Atomization free energy at 298.15 K (kcal/mol): -1818.3491445341