Molecule SMILES: CC1C2OC2CNC1=O
Rotational constants A, B, C (GHz): 2.43088, 1.80781, 1.17525
Dipole moment mu (Debye): 3.9287
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0305
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1054.0859
Zero-point vibrational energy (Hartree): 0.149064
Internal energy at 0 K (Hartree): -439.115297
Internal energy at 298.15 K (Hartree): -439.107187
Enthalpy at 298.15 K (Hartree): -439.106243
Free energy at 298.15 K (Hartree): -439.148272
Heat capacity at 298.15 K (cal/mol K): 30.667
Atomization energy at 0 K (kcal/mol): -1769.0664702011
Atomization energy at 298.15 K (kcal/mol): -1779.975086657
Atomization enthalpy at 298.15 K (kcal/mol): -1790.05099867
Atomization free energy at 298.15 K (kcal/mol): -1646.6250315941