Molecule SMILES: CC12C3CC1C1C3C21O
Rotational constants A, B, C (GHz): 2.62468, 1.93716, 1.47316
Dipole moment mu (Debye): 1.3133
Isotropic polarizability alpha (Bohr^3): 78.35
HOMO energy (Hartree): -0.2257
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.2978
Electronic spatial extent r2 (Bohr^2): 956.979
Zero-point vibrational energy (Hartree): 0.159482
Internal energy at 0 K (Hartree): -385.81909
Internal energy at 298.15 K (Hartree): -385.811599
Enthalpy at 298.15 K (Hartree): -385.810655
Free energy at 298.15 K (Hartree): -385.850388
Heat capacity at 298.15 K (cal/mol K): 30.948
Atomization energy at 0 K (kcal/mol): -1868.4739359451
Atomization energy at 298.15 K (kcal/mol): -1880.6607882341
Atomization enthalpy at 298.15 K (kcal/mol): -1891.329696252
Atomization free energy at 298.15 K (kcal/mol): -1738.8588144501