Molecule SMILES: CC1OC2CC3CCC123
Rotational constants A, B, C (GHz): 2.66703, 1.60429, 1.3264
Dipole moment mu (Debye): 1.7502
Isotropic polarizability alpha (Bohr^3): 81.91
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0749
HOMO-LUMO gap (Hartree): 0.3092
Electronic spatial extent r2 (Bohr^2): 1071.2158
Zero-point vibrational energy (Hartree): 0.183142
Internal energy at 0 K (Hartree): -387.047064
Internal energy at 298.15 K (Hartree): -387.039068
Enthalpy at 298.15 K (Hartree): -387.038124
Free energy at 298.15 K (Hartree): -387.07939
Heat capacity at 298.15 K (cal/mol K): 31.887
Atomization energy at 0 K (kcal/mol): -2011.187052797
Atomization energy at 298.15 K (kcal/mol): -2024.834118529
Atomization enthalpy at 298.15 K (kcal/mol): -2036.689018557
Atomization free energy at 298.15 K (kcal/mol): -1868.846048782