Molecule SMILES: CCN=CNC(=O)OC
Rotational constants A, B, C (GHz): 5.65611, 0.62623, 0.56979
Dipole moment mu (Debye): 1.0035
Isotropic polarizability alpha (Bohr^3): 80.3
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1951.5529
Zero-point vibrational energy (Hartree): 0.157859
Internal energy at 0 K (Hartree): -456.393412
Internal energy at 298.15 K (Hartree): -456.383049
Enthalpy at 298.15 K (Hartree): -456.382105
Free energy at 298.15 K (Hartree): -456.429858
Heat capacity at 298.15 K (cal/mol K): 35.5
Atomization energy at 0 K (kcal/mol): -1794.639344478
Atomization energy at 298.15 K (kcal/mol): -1805.0221083921
Atomization enthalpy at 298.15 K (kcal/mol): -1815.6910164101
Atomization free energy at 298.15 K (kcal/mol): -1667.382401805