Molecule SMILES: OC1C=CCOC1=O
Rotational constants A, B, C (GHz): 3.24422, 2.26592, 1.40535
Dipole moment mu (Debye): 3.7708
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 831.7686
Zero-point vibrational energy (Hartree): 0.107576
Internal energy at 0 K (Hartree): -419.709598
Internal energy at 298.15 K (Hartree): -419.702697
Enthalpy at 298.15 K (Hartree): -419.701753
Free energy at 298.15 K (Hartree): -419.740973
Heat capacity at 298.15 K (cal/mol K): 25.741
Atomization energy at 0 K (kcal/mol): -1430.9483057671
Atomization energy at 298.15 K (kcal/mol): -1439.0607421191
Atomization enthalpy at 298.15 K (kcal/mol): -1446.765297621
Atomization free energy at 298.15 K (kcal/mol): -1336.73849707