Molecule SMILES: CC1OC(=N)C=C1CO
Rotational constants A, B, C (GHz): 2.42787, 1.30401, 0.89285
Dipole moment mu (Debye): 5.1813
Isotropic polarizability alpha (Bohr^3): 78.56
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.021
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1288.3697
Zero-point vibrational energy (Hartree): 0.147101
Internal energy at 0 K (Hartree): -439.10985
Internal energy at 298.15 K (Hartree): -439.100821
Enthalpy at 298.15 K (Hartree): -439.099877
Free energy at 298.15 K (Hartree): -439.143862
Heat capacity at 298.15 K (cal/mol K): 32.976
Atomization energy at 0 K (kcal/mol): -1765.648428678
Atomization energy at 298.15 K (kcal/mol): -1775.980364363
Atomization enthalpy at 298.15 K (kcal/mol): -1786.056276376
Atomization free energy at 298.15 K (kcal/mol): -1643.8577169041