Molecule SMILES: O=CCCC1CC=CC1
Rotational constants A, B, C (GHz): 5.4857, 0.65527, 0.60923
Dipole moment mu (Debye): 2.7731
Isotropic polarizability alpha (Bohr^3): 85.01
HOMO energy (Hartree): -0.2426
LUMO energy (Hartree): -0.0189
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1798.3108
Zero-point vibrational energy (Hartree): 0.182096
Internal energy at 0 K (Hartree): -387.115493
Internal energy at 298.15 K (Hartree): -387.106217
Enthalpy at 298.15 K (Hartree): -387.105273
Free energy at 298.15 K (Hartree): -387.151068
Heat capacity at 298.15 K (cal/mol K): 33.516
Atomization energy at 0 K (kcal/mol): -2054.1268661581
Atomization energy at 298.15 K (kcal/mol): -2066.97072037
Atomization enthalpy at 298.15 K (kcal/mol): -2078.825620398
Atomization free energy at 298.15 K (kcal/mol): -1913.8246388841