Molecule SMILES: O=CCC1C=CC2CC12
Rotational constants A, B, C (GHz): 3.88524, 1.00344, 0.89844
Dipole moment mu (Debye): 2.9264
Isotropic polarizability alpha (Bohr^3): 81.05
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): -0.0213
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1314.998
Zero-point vibrational energy (Hartree): 0.159376
Internal energy at 0 K (Hartree): -385.89362
Internal energy at 298.15 K (Hartree): -385.885417
Enthalpy at 298.15 K (Hartree): -385.884472
Free energy at 298.15 K (Hartree): -385.927346
Heat capacity at 298.15 K (cal/mol K): 30.971
Atomization energy at 0 K (kcal/mol): -1915.242181715
Atomization energy at 298.15 K (kcal/mol): -1926.9822475961
Atomization enthalpy at 298.15 K (kcal/mol): -1937.650528105
Atomization free energy at 298.15 K (kcal/mol): -1787.150652072