Molecule SMILES: CC12CCC(C)(O1)C=C2
Rotational constants A, B, C (GHz): 2.90126, 1.53695, 1.45996
Dipole moment mu (Debye): 1.3491
Isotropic polarizability alpha (Bohr^3): 82.25
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0165
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1047.4777
Zero-point vibrational energy (Hartree): 0.182726
Internal energy at 0 K (Hartree): -387.110592
Internal energy at 298.15 K (Hartree): -387.102373
Enthalpy at 298.15 K (Hartree): -387.101429
Free energy at 298.15 K (Hartree): -387.142457
Heat capacity at 298.15 K (cal/mol K): 33.742
Atomization energy at 0 K (kcal/mol): -2051.0514445491
Atomization energy at 298.15 K (kcal/mol): -2064.5585757741
Atomization enthalpy at 298.15 K (kcal/mol): -2076.413475802
Atomization free energy at 298.15 K (kcal/mol): -1908.4211588851