Molecule SMILES: CC12CCC1C(=O)C=C2
Rotational constants A, B, C (GHz): 2.67291, 1.55684, 1.28155
Dipole moment mu (Debye): 3.6488
Isotropic polarizability alpha (Bohr^3): 81.51
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0429
HOMO-LUMO gap (Hartree): 0.1882
Electronic spatial extent r2 (Bohr^2): 1061.3891
Zero-point vibrational energy (Hartree): 0.160082
Internal energy at 0 K (Hartree): -385.922251
Internal energy at 298.15 K (Hartree): -385.914246
Enthalpy at 298.15 K (Hartree): -385.913301
Free energy at 298.15 K (Hartree): -385.95482
Heat capacity at 298.15 K (cal/mol K): 31.181
Atomization energy at 0 K (kcal/mol): -1933.2083918941
Atomization energy at 298.15 K (kcal/mol): -1945.0727045571
Atomization enthalpy at 298.15 K (kcal/mol): -1955.740985066
Atomization free energy at 298.15 K (kcal/mol): -1804.3908343381