Molecule SMILES: CCOC(=NC)C1CO1
Rotational constants A, B, C (GHz): 2.8654, 0.96811, 0.77069
Dipole moment mu (Debye): 1.5634
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2517
Electronic spatial extent r2 (Bohr^2): 1531.8484
Zero-point vibrational energy (Hartree): 0.168471
Internal energy at 0 K (Hartree): -440.259904
Internal energy at 298.15 K (Hartree): -440.24966
Enthalpy at 298.15 K (Hartree): -440.248716
Free energy at 298.15 K (Hartree): -440.296117
Heat capacity at 298.15 K (cal/mol K): 35.679
Atomization energy at 0 K (kcal/mol): -1859.4660442501
Atomization energy at 298.15 K (kcal/mol): -1870.8126619881
Atomization enthalpy at 298.15 K (kcal/mol): -1882.074566011
Atomization free energy at 298.15 K (kcal/mol): -1725.685518013