Molecule SMILES: CN=COCC(=O)OC
Rotational constants A, B, C (GHz): 4.77308, 0.69054, 0.62835
Dipole moment mu (Debye): 4.0126
Isotropic polarizability alpha (Bohr^3): 74.15
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): -0.0009
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1784.913
Zero-point vibrational energy (Hartree): 0.144365
Internal energy at 0 K (Hartree): -476.240625
Internal energy at 298.15 K (Hartree): -476.23019
Enthalpy at 298.15 K (Hartree): -476.229246
Free energy at 298.15 K (Hartree): -476.277665
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1711.0350653901
Atomization energy at 298.15 K (kcal/mol): -1720.484095912
Atomization enthalpy at 298.15 K (kcal/mol): -1730.560007925
Atomization free energy at 298.15 K (kcal/mol): -1590.888427196