Molecule SMILES: O=C1C2CCC1CC2
Rotational constants A, B, C (GHz): 2.76187, 2.29629, 2.12606
Dipole moment mu (Debye): 2.8325
Isotropic polarizability alpha (Bohr^3): 69.79
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): -0.006
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 786.7764
Zero-point vibrational energy (Hartree): 0.157572
Internal energy at 0 K (Hartree): -347.842982
Internal energy at 298.15 K (Hartree): -347.836501
Enthalpy at 298.15 K (Hartree): -347.835557
Free energy at 298.15 K (Hartree): -347.873518
Heat capacity at 298.15 K (cal/mol K): 25.918
Atomization energy at 0 K (kcal/mol): -1787.314431921
Atomization energy at 298.15 K (kcal/mol): -1799.245888047
Atomization enthalpy at 298.15 K (kcal/mol): -1809.322427569
Atomization free energy at 298.15 K (kcal/mol): -1666.348266973