Molecule SMILES: COC(=O)NC=N
Rotational constants A, B, C (GHz): 8.38323, 1.54988, 1.31891
Dipole moment mu (Debye): 3.9863
Isotropic polarizability alpha (Bohr^3): 54.05
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.254
Electronic spatial extent r2 (Bohr^2): 869.7872
Zero-point vibrational energy (Hartree): 0.101505
Internal energy at 0 K (Hartree): -377.80758
Internal energy at 298.15 K (Hartree): -377.799863
Enthalpy at 298.15 K (Hartree): -377.798919
Free energy at 298.15 K (Hartree): -377.840129
Heat capacity at 298.15 K (cal/mol K): 25.32
Atomization energy at 0 K (kcal/mol): -1235.405833714
Atomization energy at 298.15 K (kcal/mol): -1242.11641496
Atomization enthalpy at 298.15 K (kcal/mol): -1249.228601966
Atomization free energy at 298.15 K (kcal/mol): -1150.699648822