Molecule SMILES: C1CN=C(C1=O)OC=O
Rotational constants A, B, C (GHz): 3.44562, 1.1076, 0.84866
Dipole moment mu (Debye): 4.8873
Isotropic polarizability alpha (Bohr^3): 66.11
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0829
HOMO-LUMO gap (Hartree): 0.1783
Electronic spatial extent r2 (Bohr^2): 1266.7802
Zero-point vibrational energy (Hartree): 0.100009
Internal energy at 0 K (Hartree): -473.872328
Internal energy at 298.15 K (Hartree): -473.864158
Enthalpy at 298.15 K (Hartree): -473.863214
Free energy at 298.15 K (Hartree): -473.906534
Heat capacity at 298.15 K (cal/mol K): 27.988
Atomization energy at 0 K (kcal/mol): -1480.610623045
Atomization energy at 298.15 K (kcal/mol): -1487.926750476
Atomization enthalpy at 298.15 K (kcal/mol): -1495.6306784691
Atomization free energy at 298.15 K (kcal/mol): -1385.427547889