Molecule SMILES: CN=C(CO)OC=O
Rotational constants A, B, C (GHz): 2.30035, 1.71695, 1.05138
Dipole moment mu (Debye): 2.8285
Isotropic polarizability alpha (Bohr^3): 62.82
HOMO energy (Hartree): -0.2704
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2419
Electronic spatial extent r2 (Bohr^2): 1088.6831
Zero-point vibrational energy (Hartree): 0.116224
Internal energy at 0 K (Hartree): -436.946861
Internal energy at 298.15 K (Hartree): -436.937752
Enthalpy at 298.15 K (Hartree): -436.936808
Free energy at 298.15 K (Hartree): -436.981639
Heat capacity at 298.15 K (cal/mol K): 30.267
Atomization energy at 0 K (kcal/mol): -1430.8861823761
Atomization energy at 298.15 K (kcal/mol): -1438.501004091
Atomization enthalpy at 298.15 K (kcal/mol): -1446.798555598
Atomization free energy at 298.15 K (kcal/mol): -1331.818199001