Molecule SMILES: COC1CN=C(N)C1O
Rotational constants A, B, C (GHz): 2.81771, 1.34825, 1.00831
Dipole moment mu (Debye): 1.9413
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2258
LUMO energy (Hartree): 0.0283
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 1199.8165
Zero-point vibrational energy (Hartree): 0.160315
Internal energy at 0 K (Hartree): -456.349433
Internal energy at 298.15 K (Hartree): -456.340426
Enthalpy at 298.15 K (Hartree): -456.339482
Free energy at 298.15 K (Hartree): -456.383287
Heat capacity at 298.15 K (cal/mol K): 33.913
Atomization energy at 0 K (kcal/mol): -1767.042126167
Atomization energy at 298.15 K (kcal/mol): -1778.275792285
Atomization enthalpy at 298.15 K (kcal/mol): -1788.944700303
Atomization free energy at 298.15 K (kcal/mol): -1638.1586801661