Molecule SMILES: CCC12CC(O1)C=C2C
Rotational constants A, B, C (GHz): 2.43384, 1.60541, 1.1476
Dipole moment mu (Debye): 1.7738
Isotropic polarizability alpha (Bohr^3): 83.08
HOMO energy (Hartree): -0.2218
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2346
Electronic spatial extent r2 (Bohr^2): 1158.2835
Zero-point vibrational energy (Hartree): 0.181714
Internal energy at 0 K (Hartree): -387.059703
Internal energy at 298.15 K (Hartree): -387.050868
Enthalpy at 298.15 K (Hartree): -387.049924
Free energy at 298.15 K (Hartree): -387.092976
Heat capacity at 298.15 K (cal/mol K): 34.27
Atomization energy at 0 K (kcal/mol): -2019.1181390481
Atomization energy at 298.15 K (kcal/mol): -2032.2387247291
Atomization enthalpy at 298.15 K (kcal/mol): -2044.093624757
Atomization free energy at 298.15 K (kcal/mol): -1877.3713860561