Molecule SMILES: CC1(O)C2C3CC3C12
Rotational constants A, B, C (GHz): 4.05734, 1.85238, 1.57641
Dipole moment mu (Debye): 1.2739
Isotropic polarizability alpha (Bohr^3): 70.71
HOMO energy (Hartree): -0.2061
LUMO energy (Hartree): 0.0718
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 863.1466
Zero-point vibrational energy (Hartree): 0.152711
Internal energy at 0 K (Hartree): -347.715781
Internal energy at 298.15 K (Hartree): -347.70824
Enthalpy at 298.15 K (Hartree): -347.707296
Free energy at 298.15 K (Hartree): -347.747237
Heat capacity at 298.15 K (cal/mol K): 30.119
Atomization energy at 0 K (kcal/mol): -1707.494659612
Atomization energy at 298.15 K (kcal/mol): -1718.760956198
Atomization enthalpy at 298.15 K (kcal/mol): -1728.83749572
Atomization free energy at 298.15 K (kcal/mol): -1587.105802944