Molecule SMILES: CCCC1CC1(C)OC
Rotational constants A, B, C (GHz): 4.20585, 0.68533, 0.65045
Dipole moment mu (Debye): 0.9898
Isotropic polarizability alpha (Bohr^3): 90.86
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0868
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1886.1559
Zero-point vibrational energy (Hartree): 0.225996
Internal energy at 0 K (Hartree): -389.478603
Internal energy at 298.15 K (Hartree): -389.467275
Enthalpy at 298.15 K (Hartree): -389.466331
Free energy at 298.15 K (Hartree): -389.515435
Heat capacity at 298.15 K (cal/mol K): 41.066
Atomization energy at 0 K (kcal/mol): -2281.2964193201
Atomization energy at 298.15 K (kcal/mol): -2296.4068360401
Atomization enthalpy at 298.15 K (kcal/mol): -2310.633720088
Atomization free energy at 298.15 K (kcal/mol): -2115.0410473151