Molecule SMILES: O=C1CCC2CC=CC12
Rotational constants A, B, C (GHz): 2.6258, 1.72352, 1.22535
Dipole moment mu (Debye): 2.9057
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): -0.0155
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1044.386
Zero-point vibrational energy (Hartree): 0.161707
Internal energy at 0 K (Hartree): -385.939505
Internal energy at 298.15 K (Hartree): -385.932079
Enthalpy at 298.15 K (Hartree): -385.931135
Free energy at 298.15 K (Hartree): -385.971819
Heat capacity at 298.15 K (cal/mol K): 29.299
Atomization energy at 0 K (kcal/mol): -1944.03543218
Atomization energy at 298.15 K (kcal/mol): -1956.2630725541
Atomization enthalpy at 298.15 K (kcal/mol): -1966.931980572
Atomization free energy at 298.15 K (kcal/mol): -1815.0578598291