Molecule SMILES: COC1OC(C=O)C=C1
Rotational constants A, B, C (GHz): 2.9311, 1.16765, 0.96762
Dipole moment mu (Debye): 2.7885
Isotropic polarizability alpha (Bohr^3): 71.45
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0382
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1238.5689
Zero-point vibrational energy (Hartree): 0.133994
Internal energy at 0 K (Hartree): -458.963812
Internal energy at 298.15 K (Hartree): -458.95502
Enthalpy at 298.15 K (Hartree): -458.954075
Free energy at 298.15 K (Hartree): -458.998263
Heat capacity at 298.15 K (cal/mol K): 31.088
Atomization energy at 0 K (kcal/mol): -1686.2792078311
Atomization energy at 298.15 K (kcal/mol): -1695.871310405
Atomization enthalpy at 298.15 K (kcal/mol): -1705.353598904
Atomization free energy at 298.15 K (kcal/mol): -1571.501536641