Molecule SMILES: CN=C1NC2COC12
Rotational constants A, B, C (GHz): 5.09688, 1.50804, 1.34916
Dipole moment mu (Debye): 3.5179
Isotropic polarizability alpha (Bohr^3): 68.25
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 943.0275
Zero-point vibrational energy (Hartree): 0.131005
Internal energy at 0 K (Hartree): -379.874068
Internal energy at 298.15 K (Hartree): -379.866692
Enthalpy at 298.15 K (Hartree): -379.865748
Free energy at 298.15 K (Hartree): -379.905945
Heat capacity at 298.15 K (cal/mol K): 26.922
Atomization energy at 0 K (kcal/mol): -1509.612834007
Atomization energy at 298.15 K (kcal/mol): -1519.204309072
Atomization enthalpy at 298.15 K (kcal/mol): -1528.094856584
Atomization free energy at 298.15 K (kcal/mol): -1402.242906562