Molecule SMILES: CC1CCC2(CC2)O1
Rotational constants A, B, C (GHz): 4.10615, 1.55766, 1.3018
Dipole moment mu (Debye): 1.3059
Isotropic polarizability alpha (Bohr^3): 75.41
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0857
HOMO-LUMO gap (Hartree): 0.3115
Electronic spatial extent r2 (Bohr^2): 1019.4742
Zero-point vibrational energy (Hartree): 0.177305
Internal energy at 0 K (Hartree): -349.006733
Internal energy at 298.15 K (Hartree): -348.998732
Enthalpy at 298.15 K (Hartree): -348.997788
Free energy at 298.15 K (Hartree): -349.040043
Heat capacity at 298.15 K (cal/mol K): 30.673
Atomization energy at 0 K (kcal/mol): -1889.727038266
Atomization energy at 298.15 K (kcal/mol): -1902.4817862001
Atomization enthalpy at 298.15 K (kcal/mol): -1913.744317732
Atomization free energy at 298.15 K (kcal/mol): -1757.1306215121