Molecule SMILES: COC1CN=C(O1)C=O
Rotational constants A, B, C (GHz): 2.93759, 1.19357, 0.90921
Dipole moment mu (Debye): 2.9575
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2703
LUMO energy (Hartree): -0.0741
HOMO-LUMO gap (Hartree): 0.1962
Electronic spatial extent r2 (Bohr^2): 1254.9596
Zero-point vibrational energy (Hartree): 0.123351
Internal energy at 0 K (Hartree): -475.036934
Internal energy at 298.15 K (Hartree): -475.028398
Enthalpy at 298.15 K (Hartree): -475.027454
Free energy at 298.15 K (Hartree): -475.070914
Heat capacity at 298.15 K (cal/mol K): 29.832
Atomization energy at 0 K (kcal/mol): -1583.559749585
Atomization energy at 298.15 K (kcal/mol): -1592.42331421
Atomization enthalpy at 298.15 K (kcal/mol): -1601.313234213
Atomization free energy at 298.15 K (kcal/mol): -1474.8638956231