Molecule SMILES: O=C1C=CCC2CC1C2
Rotational constants A, B, C (GHz): 2.58468, 1.75864, 1.26266
Dipole moment mu (Debye): 3.8131
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): -0.046
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1030.8245
Zero-point vibrational energy (Hartree): 0.162247
Internal energy at 0 K (Hartree): -385.914265
Internal energy at 298.15 K (Hartree): -385.90702
Enthalpy at 298.15 K (Hartree): -385.906076
Free energy at 298.15 K (Hartree): -385.945808
Heat capacity at 298.15 K (cal/mol K): 29.292
Atomization energy at 0 K (kcal/mol): -1928.1971050201
Atomization energy at 298.15 K (kcal/mol): -1940.538324523
Atomization enthalpy at 298.15 K (kcal/mol): -1951.207232541
Atomization free energy at 298.15 K (kcal/mol): -1798.73572323