Molecule SMILES: CN=C1COC(O1)C=O
Rotational constants A, B, C (GHz): 3.27933, 1.07628, 0.87893
Dipole moment mu (Debye): 1.5218
Isotropic polarizability alpha (Bohr^3): 69.36
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1297.893
Zero-point vibrational energy (Hartree): 0.122109
Internal energy at 0 K (Hartree): -475.028932
Internal energy at 298.15 K (Hartree): -475.01983
Enthalpy at 298.15 K (Hartree): -475.018886
Free energy at 298.15 K (Hartree): -475.064526
Heat capacity at 298.15 K (cal/mol K): 30.578
Atomization energy at 0 K (kcal/mol): -1578.538422567
Atomization energy at 298.15 K (kcal/mol): -1587.046817098
Atomization enthalpy at 298.15 K (kcal/mol): -1595.936737101
Atomization free energy at 298.15 K (kcal/mol): -1470.855368131