Molecule SMILES: O=CC1CC=CC11CC1
Rotational constants A, B, C (GHz): 2.12372, 1.73073, 1.11108
Dipole moment mu (Debye): 2.7312
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.0181
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1125.5881
Zero-point vibrational energy (Hartree): 0.159037
Internal energy at 0 K (Hartree): -385.89815
Internal energy at 298.15 K (Hartree): -385.889785
Enthalpy at 298.15 K (Hartree): -385.88884
Free energy at 298.15 K (Hartree): -385.932
Heat capacity at 298.15 K (cal/mol K): 31.608
Atomization energy at 0 K (kcal/mol): -1918.084797485
Atomization energy at 298.15 K (kcal/mol): -1929.7232069081
Atomization enthalpy at 298.15 K (kcal/mol): -1940.391487417
Atomization free energy at 298.15 K (kcal/mol): -1790.0710789581