Molecule SMILES: OCCN1CC(O)C1=N
Rotational constants A, B, C (GHz): 2.5399, 1.12763, 0.93878
Dipole moment mu (Debye): 0.7439
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2127
LUMO energy (Hartree): 0.0357
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1311.797
Zero-point vibrational energy (Hartree): 0.15819
Internal energy at 0 K (Hartree): -456.319486
Internal energy at 298.15 K (Hartree): -456.30941
Enthalpy at 298.15 K (Hartree): -456.308465
Free energy at 298.15 K (Hartree): -456.356332
Heat capacity at 298.15 K (cal/mol K): 35.099
Atomization energy at 0 K (kcal/mol): -1748.250114144
Atomization energy at 298.15 K (kcal/mol): -1758.8129731411
Atomization enthalpy at 298.15 K (kcal/mol): -1769.48125365
Atomization free energy at 298.15 K (kcal/mol): -1621.244175071