Molecule SMILES: O=C1C2CC11CCC1C2
Rotational constants A, B, C (GHz): 2.43629, 1.91726, 1.59657
Dipole moment mu (Debye): 2.829
Isotropic polarizability alpha (Bohr^3): 79.31
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 944.0421
Zero-point vibrational energy (Hartree): 0.161711
Internal energy at 0 K (Hartree): -385.862007
Internal energy at 298.15 K (Hartree): -385.855024
Enthalpy at 298.15 K (Hartree): -385.85408
Free energy at 298.15 K (Hartree): -385.893068
Heat capacity at 298.15 K (cal/mol K): 28.945
Atomization energy at 0 K (kcal/mol): -1895.4047396981
Atomization energy at 298.15 K (kcal/mol): -1907.9103665591
Atomization enthalpy at 298.15 K (kcal/mol): -1918.579274577
Atomization free energy at 298.15 K (kcal/mol): -1765.64089857