Molecule SMILES: CC1CC1(C)C1COC1
Rotational constants A, B, C (GHz): 3.14524, 1.0852, 0.94931
Dipole moment mu (Debye): 1.9716
Isotropic polarizability alpha (Bohr^3): 85.24
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): 0.0791
HOMO-LUMO gap (Hartree): 0.321
Electronic spatial extent r2 (Bohr^2): 1354.0255
Zero-point vibrational energy (Hartree): 0.204944
Internal energy at 0 K (Hartree): -388.258956
Internal energy at 298.15 K (Hartree): -388.249195
Enthalpy at 298.15 K (Hartree): -388.248251
Free energy at 298.15 K (Hartree): -388.293841
Heat capacity at 298.15 K (cal/mol K): 36.423
Atomization energy at 0 K (kcal/mol): -2143.8085699111
Atomization energy at 298.15 K (kcal/mol): -2158.1251877461
Atomization enthalpy at 298.15 K (kcal/mol): -2171.166079784
Atomization free energy at 298.15 K (kcal/mol): -1989.7023996551