Molecule SMILES: OC12CN=C3OC1C23O
Rotational constants A, B, C (GHz): 2.34087, 1.99242, 1.54705
Dipole moment mu (Debye): 2.3988
Isotropic polarizability alpha (Bohr^3): 63.47
HOMO energy (Hartree): -0.2216
LUMO energy (Hartree): -0.0519
HOMO-LUMO gap (Hartree): 0.1697
Electronic spatial extent r2 (Bohr^2): 881.0772
Zero-point vibrational energy (Hartree): 0.097683
Internal energy at 0 K (Hartree): -473.662525
Internal energy at 298.15 K (Hartree): -473.65481
Enthalpy at 298.15 K (Hartree): -473.653866
Free energy at 298.15 K (Hartree): -473.69412
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1348.9573523181
Atomization energy at 298.15 K (kcal/mol): -1356.558996344
Atomization enthalpy at 298.15 K (kcal/mol): -1364.262924337
Atomization free energy at 298.15 K (kcal/mol): -1252.135851163