Molecule SMILES: CCOC(=N)C(O)C#N
Rotational constants A, B, C (GHz): 2.48417, 1.07404, 0.79061
Dipole moment mu (Debye): 2.1146
Isotropic polarizability alpha (Bohr^3): 70.89
HOMO energy (Hartree): -0.2828
LUMO energy (Hartree): -0.0032
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 1430.1151
Zero-point vibrational energy (Hartree): 0.134031
Internal energy at 0 K (Hartree): -455.156447
Internal energy at 298.15 K (Hartree): -455.146481
Enthalpy at 298.15 K (Hartree): -455.145537
Free energy at 298.15 K (Hartree): -455.192347
Heat capacity at 298.15 K (cal/mol K): 34.519
Atomization energy at 0 K (kcal/mol): -1646.2842942071
Atomization energy at 298.15 K (kcal/mol): -1655.139073706
Atomization enthalpy at 298.15 K (kcal/mol): -1664.621989714
Atomization free energy at 298.15 K (kcal/mol): -1532.055693392