Molecule SMILES: CC1OC2C3CC3C12O
Rotational constants A, B, C (GHz): 2.22823, 1.83423, 1.51234
Dipole moment mu (Debye): 0.7648
Isotropic polarizability alpha (Bohr^3): 74.19
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0612
HOMO-LUMO gap (Hartree): 0.2933
Electronic spatial extent r2 (Bohr^2): 989.5966
Zero-point vibrational energy (Hartree): 0.158642
Internal energy at 0 K (Hartree): -422.962777
Internal energy at 298.15 K (Hartree): -422.954799
Enthalpy at 298.15 K (Hartree): -422.953854
Free energy at 298.15 K (Hartree): -422.994651
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1821.9629688651
Atomization energy at 298.15 K (kcal/mol): -1833.843596762
Atomization enthalpy at 298.15 K (kcal/mol): -1844.511877271
Atomization free energy at 298.15 K (kcal/mol): -1692.4532688821