Molecule SMILES: CNC1(CO)COC1=N
Rotational constants A, B, C (GHz): 2.06911, 1.50109, 1.18653
Dipole moment mu (Debye): 3.1896
Isotropic polarizability alpha (Bohr^3): 72.9
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0146
HOMO-LUMO gap (Hartree): 0.247
Electronic spatial extent r2 (Bohr^2): 1145.2419
Zero-point vibrational energy (Hartree): 0.15868
Internal energy at 0 K (Hartree): -456.317624
Internal energy at 298.15 K (Hartree): -456.308053
Enthalpy at 298.15 K (Hartree): -456.307108
Free energy at 298.15 K (Hartree): -456.35253
Heat capacity at 298.15 K (cal/mol K): 34.626
Atomization energy at 0 K (kcal/mol): -1747.0816923861
Atomization energy at 298.15 K (kcal/mol): -1757.961443428
Atomization enthalpy at 298.15 K (kcal/mol): -1768.6297239371
Atomization free energy at 298.15 K (kcal/mol): -1618.858385853