Molecule SMILES: CC12CC(C1)C=CC2
Rotational constants A, B, C (GHz): 3.4902, 2.16598, 1.7168
Dipole moment mu (Debye): 0.2122
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 850.9174
Zero-point vibrational energy (Hartree): 0.179287
Internal energy at 0 K (Hartree): -311.875552
Internal energy at 298.15 K (Hartree): -311.868658
Enthalpy at 298.15 K (Hartree): -311.867714
Free energy at 298.15 K (Hartree): -311.905859
Heat capacity at 298.15 K (cal/mol K): 29.015
Atomization energy at 0 K (kcal/mol): -1944.0856329001
Atomization energy at 298.15 K (kcal/mol): -1957.535660806
Atomization enthalpy at 298.15 K (kcal/mol): -1968.798192338
Atomization free energy at 298.15 K (kcal/mol): -1809.8608302911