Molecule SMILES: CC12CCC(O1)C=C2
Rotational constants A, B, C (GHz): 3.40003, 2.34572, 1.98592
Dipole moment mu (Debye): 1.483
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2571
Electronic spatial extent r2 (Bohr^2): 777.5793
Zero-point vibrational energy (Hartree): 0.15563
Internal energy at 0 K (Hartree): -347.813527
Internal energy at 298.15 K (Hartree): -347.806917
Enthalpy at 298.15 K (Hartree): -347.805973
Free energy at 298.15 K (Hartree): -347.843695
Heat capacity at 298.15 K (cal/mol K): 27.333
Atomization energy at 0 K (kcal/mol): -1768.8311543261
Atomization energy at 298.15 K (kcal/mol): -1780.6816617911
Atomization enthalpy at 298.15 K (kcal/mol): -1790.758201313
Atomization free energy at 298.15 K (kcal/mol): -1647.6340660661