Molecule SMILES: O=C1CC2CCC2C1
Rotational constants A, B, C (GHz): 3.82612, 1.7757, 1.53575
Dipole moment mu (Debye): 2.8858
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 884.2096
Zero-point vibrational energy (Hartree): 0.155311
Internal energy at 0 K (Hartree): -347.830013
Internal energy at 298.15 K (Hartree): -347.823028
Enthalpy at 298.15 K (Hartree): -347.822084
Free energy at 298.15 K (Hartree): -347.861999
Heat capacity at 298.15 K (cal/mol K): 27.008
Atomization energy at 0 K (kcal/mol): -1779.1762677
Atomization energy at 298.15 K (kcal/mol): -1790.79145929
Atomization enthalpy at 298.15 K (kcal/mol): -1800.867998812
Atomization free energy at 298.15 K (kcal/mol): -1659.119990802