Molecule SMILES: CN=C(C=O)OCC=O
Rotational constants A, B, C (GHz): 4.04025, 0.74486, 0.63383
Dipole moment mu (Debye): 1.0851
Isotropic polarizability alpha (Bohr^3): 70.37
HOMO energy (Hartree): -0.2556
LUMO energy (Hartree): -0.084
HOMO-LUMO gap (Hartree): 0.1716
Electronic spatial extent r2 (Bohr^2): 1659.7258
Zero-point vibrational energy (Hartree): 0.119164
Internal energy at 0 K (Hartree): -475.02453
Internal energy at 298.15 K (Hartree): -475.014249
Enthalpy at 298.15 K (Hartree): -475.013305
Free energy at 298.15 K (Hartree): -475.062449
Heat capacity at 298.15 K (cal/mol K): 33.278
Atomization energy at 0 K (kcal/mol): -1575.7761279491
Atomization energy at 298.15 K (kcal/mol): -1583.5446893691
Atomization enthalpy at 298.15 K (kcal/mol): -1592.434609372
Atomization free energy at 298.15 K (kcal/mol): -1469.552031938