Molecule SMILES: CCOC1CN=C(N)O1
Rotational constants A, B, C (GHz): 3.49965, 0.95499, 0.83171
Dipole moment mu (Debye): 2.3645
Isotropic polarizability alpha (Bohr^3): 73.84
HOMO energy (Hartree): -0.224
LUMO energy (Hartree): 0.059
HOMO-LUMO gap (Hartree): 0.2831
Electronic spatial extent r2 (Bohr^2): 1438.7577
Zero-point vibrational energy (Hartree): 0.159761
Internal energy at 0 K (Hartree): -456.37257
Internal energy at 298.15 K (Hartree): -456.363403
Enthalpy at 298.15 K (Hartree): -456.362459
Free energy at 298.15 K (Hartree): -456.407253
Heat capacity at 298.15 K (cal/mol K): 33.423
Atomization energy at 0 K (kcal/mol): -1781.5608019001
Atomization energy at 298.15 K (kcal/mol): -1792.6940665781
Atomization enthalpy at 298.15 K (kcal/mol): -1803.3629745961
Atomization free energy at 298.15 K (kcal/mol): -1653.19756086