Molecule SMILES: CCC12OC1CCC=C2
Rotational constants A, B, C (GHz): 3.22404, 1.26065, 1.0367
Dipole moment mu (Debye): 1.913
Isotropic polarizability alpha (Bohr^3): 83.82
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1241.1859
Zero-point vibrational energy (Hartree): 0.183166
Internal energy at 0 K (Hartree): -387.094022
Internal energy at 298.15 K (Hartree): -387.085343
Enthalpy at 298.15 K (Hartree): -387.084399
Free energy at 298.15 K (Hartree): -387.127398
Heat capacity at 298.15 K (cal/mol K): 33.46
Atomization energy at 0 K (kcal/mol): -2040.653620419
Atomization energy at 298.15 K (kcal/mol): -2053.8720975041
Atomization enthalpy at 298.15 K (kcal/mol): -2065.726997532
Atomization free energy at 298.15 K (kcal/mol): -1898.971500854