Molecule SMILES: CC1CC(C=O)N=CO1
Rotational constants A, B, C (GHz): 2.92131, 1.21587, 0.90984
Dipole moment mu (Debye): 2.6503
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0261
HOMO-LUMO gap (Hartree): 0.2194
Electronic spatial extent r2 (Bohr^2): 1262.3007
Zero-point vibrational energy (Hartree): 0.147274
Internal energy at 0 K (Hartree): -439.115379
Internal energy at 298.15 K (Hartree): -439.106808
Enthalpy at 298.15 K (Hartree): -439.105864
Free energy at 298.15 K (Hartree): -439.149134
Heat capacity at 298.15 K (cal/mol K): 31.355
Atomization energy at 0 K (kcal/mol): -1769.1179259391
Atomization energy at 298.15 K (kcal/mol): -1779.7372607461
Atomization enthalpy at 298.15 K (kcal/mol): -1789.813172759
Atomization free energy at 298.15 K (kcal/mol): -1647.1659443521