Molecule SMILES: C1CC=C(COC1)C=O
Rotational constants A, B, C (GHz): 3.07798, 1.17871, 0.89535
Dipole moment mu (Debye): 4.2028
Isotropic polarizability alpha (Bohr^3): 80.94
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0554
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1289.2553
Zero-point vibrational energy (Hartree): 0.160123
Internal energy at 0 K (Hartree): -423.04442
Internal energy at 298.15 K (Hartree): -423.036062
Enthalpy at 298.15 K (Hartree): -423.035118
Free energy at 298.15 K (Hartree): -423.078
Heat capacity at 298.15 K (cal/mol K): 31.243
Atomization energy at 0 K (kcal/mol): -1873.1946861521
Atomization energy at 298.15 K (kcal/mol): -1884.8368606291
Atomization enthalpy at 298.15 K (kcal/mol): -1895.505768647
Atomization free energy at 298.15 K (kcal/mol): -1744.7555165231