Molecule SMILES: CC1C2OC1C(C)C2C
Rotational constants A, B, C (GHz): 2.3979, 1.42225, 1.28258
Dipole moment mu (Debye): 1.668
Isotropic polarizability alpha (Bohr^3): 84.32
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0807
HOMO-LUMO gap (Hartree): 0.3198
Electronic spatial extent r2 (Bohr^2): 1174.0507
Zero-point vibrational energy (Hartree): 0.206221
Internal energy at 0 K (Hartree): -388.279714
Internal energy at 298.15 K (Hartree): -388.270753
Enthalpy at 298.15 K (Hartree): -388.269809
Free energy at 298.15 K (Hartree): -388.312582
Heat capacity at 298.15 K (cal/mol K): 35.559
Atomization energy at 0 K (kcal/mol): -2156.8344017331
Atomization energy at 298.15 K (kcal/mol): -2171.653026768
Atomization enthalpy at 298.15 K (kcal/mol): -2184.693918806
Atomization free energy at 298.15 K (kcal/mol): -2001.462545824