Molecule SMILES: O=C1C2CC2C2CC1C2
Rotational constants A, B, C (GHz): 2.3508, 2.07411, 1.42844
Dipole moment mu (Debye): 3.3123
Isotropic polarizability alpha (Bohr^3): 78.42
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 961.5505
Zero-point vibrational energy (Hartree): 0.162613
Internal energy at 0 K (Hartree): -385.893662
Internal energy at 298.15 K (Hartree): -385.886869
Enthalpy at 298.15 K (Hartree): -385.885925
Free energy at 298.15 K (Hartree): -385.924597
Heat capacity at 298.15 K (cal/mol K): 28.538
Atomization energy at 0 K (kcal/mol): -1915.2685370931
Atomization energy at 298.15 K (kcal/mol): -1927.8933906641
Atomization enthalpy at 298.15 K (kcal/mol): -1938.562298682
Atomization free energy at 298.15 K (kcal/mol): -1785.425629831