Molecule SMILES: CC1OCC=CCC1=O
Rotational constants A, B, C (GHz): 2.3255, 1.67495, 1.10531
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 77.55
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): -0.0154
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1127.0811
Zero-point vibrational energy (Hartree): 0.159152
Internal energy at 0 K (Hartree): -423.049071
Internal energy at 298.15 K (Hartree): -423.04054
Enthalpy at 298.15 K (Hartree): -423.039596
Free energy at 298.15 K (Hartree): -423.082482
Heat capacity at 298.15 K (cal/mol K): 32.342
Atomization energy at 0 K (kcal/mol): -1876.1132305111
Atomization energy at 298.15 K (kcal/mol): -1887.6468459311
Atomization enthalpy at 298.15 K (kcal/mol): -1898.315753949
Atomization free energy at 298.15 K (kcal/mol): -1747.5680118611