Molecule SMILES: O=C1CCC23CC(C2)C13
Rotational constants A, B, C (GHz): 2.92137, 1.68489, 1.31618
Dipole moment mu (Debye): 2.8566
Isotropic polarizability alpha (Bohr^3): 79.48
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0182
HOMO-LUMO gap (Hartree): 0.2128
Electronic spatial extent r2 (Bohr^2): 1006.2228
Zero-point vibrational energy (Hartree): 0.161095
Internal energy at 0 K (Hartree): -385.850301
Internal energy at 298.15 K (Hartree): -385.843287
Enthalpy at 298.15 K (Hartree): -385.842343
Free energy at 298.15 K (Hartree): -385.881653
Heat capacity at 298.15 K (cal/mol K): 28.933
Atomization energy at 0 K (kcal/mol): -1888.0591193441
Atomization energy at 298.15 K (kcal/mol): -1900.5452934261
Atomization enthalpy at 298.15 K (kcal/mol): -1911.214201444
Atomization free energy at 298.15 K (kcal/mol): -1758.477883335