Molecule SMILES: CC1OC2C3CC1C23
Rotational constants A, B, C (GHz): 3.9814, 2.16539, 1.84169
Dipole moment mu (Debye): 1.469
Isotropic polarizability alpha (Bohr^3): 69.96
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.0894
HOMO-LUMO gap (Hartree): 0.3135
Electronic spatial extent r2 (Bohr^2): 790.7244
Zero-point vibrational energy (Hartree): 0.155734
Internal energy at 0 K (Hartree): -347.777651
Internal energy at 298.15 K (Hartree): -347.771231
Enthalpy at 298.15 K (Hartree): -347.770287
Free energy at 298.15 K (Hartree): -347.807802
Heat capacity at 298.15 K (cal/mol K): 26.391
Atomization energy at 0 K (kcal/mol): -1746.318641442
Atomization energy at 298.15 K (kcal/mol): -1758.288375617
Atomization enthalpy at 298.15 K (kcal/mol): -1768.364915139
Atomization free energy at 298.15 K (kcal/mol): -1625.110885529