Molecule SMILES: OC12C3CC1CC2C3
Rotational constants A, B, C (GHz): 2.775, 2.34423, 2.34374
Dipole moment mu (Debye): 1.211
Isotropic polarizability alpha (Bohr^3): 70.39
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 762.0581
Zero-point vibrational energy (Hartree): 0.155449
Internal energy at 0 K (Hartree): -347.762379
Internal energy at 298.15 K (Hartree): -347.755828
Enthalpy at 298.15 K (Hartree): -347.754884
Free energy at 298.15 K (Hartree): -347.792482
Heat capacity at 298.15 K (cal/mol K): 27.171
Atomization energy at 0 K (kcal/mol): -1736.735323994
Atomization energy at 298.15 K (kcal/mol): -1748.6228544901
Atomization enthalpy at 298.15 K (kcal/mol): -1758.699394012
Atomization free energy at 298.15 K (kcal/mol): -1615.497447649