Molecule SMILES: C1CN=C(CN1)OC=O
Rotational constants A, B, C (GHz): 4.43405, 0.93909, 0.80299
Dipole moment mu (Debye): 3.8994
Isotropic polarizability alpha (Bohr^3): 71.77
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): -0.0207
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 1376.4913
Zero-point vibrational energy (Hartree): 0.137253
Internal energy at 0 K (Hartree): -455.17107
Internal energy at 298.15 K (Hartree): -455.162797
Enthalpy at 298.15 K (Hartree): -455.161853
Free energy at 298.15 K (Hartree): -455.204673
Heat capacity at 298.15 K (cal/mol K): 29.927
Atomization energy at 0 K (kcal/mol): -1655.460358314
Atomization energy at 298.15 K (kcal/mol): -1665.3775105501
Atomization enthalpy at 298.15 K (kcal/mol): -1674.860426558
Atomization free energy at 298.15 K (kcal/mol): -1539.790369326