Molecule SMILES: C(CN=COC=O)CO
Rotational constants A, B, C (GHz): 8.03736, 0.47528, 0.45382
Dipole moment mu (Debye): 5.0216
Isotropic polarizability alpha (Bohr^3): 73.74
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0245
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 2273.3703
Zero-point vibrational energy (Hartree): 0.144797
Internal energy at 0 K (Hartree): -476.2305
Internal energy at 298.15 K (Hartree): -476.220114
Enthalpy at 298.15 K (Hartree): -476.21917
Free energy at 298.15 K (Hartree): -476.267492
Heat capacity at 298.15 K (cal/mol K): 34.568
Atomization energy at 0 K (kcal/mol): -1704.6815367651
Atomization energy at 298.15 K (kcal/mol): -1714.1613152281
Atomization enthalpy at 298.15 K (kcal/mol): -1724.2372272411
Atomization free energy at 298.15 K (kcal/mol): -1584.504778139