Molecule SMILES: CNC(=O)CCOC=N
Rotational constants A, B, C (GHz): 7.84335, 0.52972, 0.50254
Dipole moment mu (Debye): 2.9408
Isotropic polarizability alpha (Bohr^3): 76.98
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2774
Electronic spatial extent r2 (Bohr^2): 2134.7865
Zero-point vibrational energy (Hartree): 0.157378
Internal energy at 0 K (Hartree): -456.372712
Internal energy at 298.15 K (Hartree): -456.36177
Enthalpy at 298.15 K (Hartree): -456.360825
Free energy at 298.15 K (Hartree): -456.411899
Heat capacity at 298.15 K (cal/mol K): 35.661
Atomization energy at 0 K (kcal/mol): -1781.649908178
Atomization energy at 298.15 K (kcal/mol): -1791.669344381
Atomization enthalpy at 298.15 K (kcal/mol): -1802.33762489
Atomization free energy at 298.15 K (kcal/mol): -1656.112967674