Molecule SMILES: CCOC12CC(C1)C2C
Rotational constants A, B, C (GHz): 2.96702, 1.06523, 0.92046
Dipole moment mu (Debye): 0.8412
Isotropic polarizability alpha (Bohr^3): 87.28
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0985
HOMO-LUMO gap (Hartree): 0.3436
Electronic spatial extent r2 (Bohr^2): 1416.9753
Zero-point vibrational energy (Hartree): 0.205097
Internal energy at 0 K (Hartree): -388.244527
Internal energy at 298.15 K (Hartree): -388.235047
Enthalpy at 298.15 K (Hartree): -388.234103
Free energy at 298.15 K (Hartree): -388.279203
Heat capacity at 298.15 K (cal/mol K): 35.946
Atomization energy at 0 K (kcal/mol): -2134.7542425501
Atomization energy at 298.15 K (kcal/mol): -2149.247190414
Atomization enthalpy at 298.15 K (kcal/mol): -2162.288082452
Atomization free energy at 298.15 K (kcal/mol): -1980.516922913