Molecule SMILES: CC1CC2(C)CC2(C)O1
Rotational constants A, B, C (GHz): 2.49199, 1.46908, 1.15405
Dipole moment mu (Debye): 1.2737
Isotropic polarizability alpha (Bohr^3): 85.67
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3023
Electronic spatial extent r2 (Bohr^2): 1205.956
Zero-point vibrational energy (Hartree): 0.204385
Internal energy at 0 K (Hartree): -388.300534
Internal energy at 298.15 K (Hartree): -388.290854
Enthalpy at 298.15 K (Hartree): -388.28991
Free energy at 298.15 K (Hartree): -388.334647
Heat capacity at 298.15 K (cal/mol K): 37.354
Atomization energy at 0 K (kcal/mol): -2169.8991391131
Atomization energy at 298.15 K (kcal/mol): -2184.2665851771
Atomization enthalpy at 298.15 K (kcal/mol): -2197.307477215
Atomization free energy at 298.15 K (kcal/mol): -2015.3085319091