Molecule SMILES: CC1(CC2CC12)C=O
Rotational constants A, B, C (GHz): 3.37867, 1.84007, 1.52752
Dipole moment mu (Debye): 2.4068
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0211
HOMO-LUMO gap (Hartree): 0.2281
Electronic spatial extent r2 (Bohr^2): 896.0922
Zero-point vibrational energy (Hartree): 0.152874
Internal energy at 0 K (Hartree): -347.786636
Internal energy at 298.15 K (Hartree): -347.778889
Enthalpy at 298.15 K (Hartree): -347.777945
Free energy at 298.15 K (Hartree): -347.818528
Heat capacity at 298.15 K (cal/mol K): 29.529
Atomization energy at 0 K (kcal/mol): -1751.956809807
Atomization energy at 298.15 K (kcal/mol): -1763.0938395391
Atomization enthalpy at 298.15 K (kcal/mol): -1773.170379061
Atomization free energy at 298.15 K (kcal/mol): -1631.8415470631