Molecule SMILES: OC1(CC1)C1CCCO1
Rotational constants A, B, C (GHz): 2.95744, 1.29442, 1.11192
Dipole moment mu (Debye): 1.163
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1183.1698
Zero-point vibrational energy (Hartree): 0.183001
Internal energy at 0 K (Hartree): -424.216824
Internal energy at 298.15 K (Hartree): -424.208064
Enthalpy at 298.15 K (Hartree): -424.20712
Free energy at 298.15 K (Hartree): -424.250521
Heat capacity at 298.15 K (cal/mol K): 33.817
Atomization energy at 0 K (kcal/mol): -1981.037127874
Atomization energy at 298.15 K (kcal/mol): -1994.2041492211
Atomization enthalpy at 298.15 K (kcal/mol): -2006.059049249
Atomization free energy at 298.15 K (kcal/mol): -1839.300415026