Molecule SMILES: CNC(=O)COC=N
Rotational constants A, B, C (GHz): 6.28667, 0.98248, 0.88715
Dipole moment mu (Debye): 5.3679
Isotropic polarizability alpha (Bohr^3): 65.71
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0087
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1279.4143
Zero-point vibrational energy (Hartree): 0.129452
Internal energy at 0 K (Hartree): -417.078626
Internal energy at 298.15 K (Hartree): -417.069459
Enthalpy at 298.15 K (Hartree): -417.068515
Free energy at 298.15 K (Hartree): -417.114002
Heat capacity at 298.15 K (cal/mol K): 30.594
Atomization energy at 0 K (kcal/mol): -1501.298967266
Atomization energy at 298.15 K (kcal/mol): -1509.765946203
Atomization enthalpy at 298.15 K (kcal/mol): -1518.656493715
Atomization free energy at 298.15 K (kcal/mol): -1395.86867014