Molecule SMILES: C1CN=C(OC1=O)C=O
Rotational constants A, B, C (GHz): 2.85791, 1.39002, 0.96586
Dipole moment mu (Debye): 4.338
Isotropic polarizability alpha (Bohr^3): 65.74
HOMO energy (Hartree): -0.2755
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1885
Electronic spatial extent r2 (Bohr^2): 1136.9657
Zero-point vibrational energy (Hartree): 0.100682
Internal energy at 0 K (Hartree): -473.873977
Internal energy at 298.15 K (Hartree): -473.866306
Enthalpy at 298.15 K (Hartree): -473.865361
Free energy at 298.15 K (Hartree): -473.906793
Heat capacity at 298.15 K (cal/mol K): 27.472
Atomization energy at 0 K (kcal/mol): -1481.6453853861
Atomization energy at 298.15 K (kcal/mol): -1489.274639808
Atomization enthalpy at 298.15 K (kcal/mol): -1496.977940292
Atomization free energy at 298.15 K (kcal/mol): -1385.5900727201