Molecule SMILES: CC1(CC1)C1CCO1
Rotational constants A, B, C (GHz): 3.6163, 1.66717, 1.3868
Dipole moment mu (Debye): 1.6301
Isotropic polarizability alpha (Bohr^3): 74.47
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0863
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 980.5545
Zero-point vibrational energy (Hartree): 0.177001
Internal energy at 0 K (Hartree): -348.977646
Internal energy at 298.15 K (Hartree): -348.969451
Enthalpy at 298.15 K (Hartree): -348.968507
Free energy at 298.15 K (Hartree): -349.010297
Heat capacity at 298.15 K (cal/mol K): 30.916
Atomization energy at 0 K (kcal/mol): -1871.474683983
Atomization energy at 298.15 K (kcal/mol): -1884.1076951711
Atomization enthalpy at 298.15 K (kcal/mol): -1895.370226703
Atomization free energy at 298.15 K (kcal/mol): -1738.464738798