Molecule SMILES: C1C2COCC=CCC12
Rotational constants A, B, C (GHz): 2.51033, 1.67177, 1.18394
Dipole moment mu (Debye): 1.048
Isotropic polarizability alpha (Bohr^3): 83.74
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2542
Electronic spatial extent r2 (Bohr^2): 1105.216
Zero-point vibrational energy (Hartree): 0.185002
Internal energy at 0 K (Hartree): -387.070407
Internal energy at 298.15 K (Hartree): -387.062463
Enthalpy at 298.15 K (Hartree): -387.061519
Free energy at 298.15 K (Hartree): -387.10272
Heat capacity at 298.15 K (cal/mol K): 31.839
Atomization energy at 0 K (kcal/mol): -2025.834995384
Atomization energy at 298.15 K (kcal/mol): -2039.514691584
Atomization enthalpy at 298.15 K (kcal/mol): -2051.369591612
Atomization free energy at 298.15 K (kcal/mol): -1883.485833752