Molecule SMILES: OC1C2C1C1CC2C1
Rotational constants A, B, C (GHz): 4.99212, 1.62225, 1.61006
Dipole moment mu (Debye): 1.6033
Isotropic polarizability alpha (Bohr^3): 70.61
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): 0.0773
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 864.1625
Zero-point vibrational energy (Hartree): 0.156218
Internal energy at 0 K (Hartree): -347.753152
Internal energy at 298.15 K (Hartree): -347.746756
Enthalpy at 298.15 K (Hartree): -347.745812
Free energy at 298.15 K (Hartree): -347.783225
Heat capacity at 298.15 K (cal/mol K): 26.811
Atomization energy at 0 K (kcal/mol): -1730.945298451
Atomization energy at 298.15 K (kcal/mol): -1742.930092842
Atomization enthalpy at 298.15 K (kcal/mol): -1753.006632364
Atomization free energy at 298.15 K (kcal/mol): -1609.6885968361