Molecule SMILES: C(CO)N=c1onno1
Rotational constants A, B, C (GHz): 5.97594, 0.79271, 0.71549
Dipole moment mu (Debye): 1.5593
Isotropic polarizability alpha (Bohr^3): 63.01
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1876
Electronic spatial extent r2 (Bohr^2): 1471.1077
Zero-point vibrational energy (Hartree): 0.09909
Internal energy at 0 K (Hartree): -507.0551
Internal energy at 298.15 K (Hartree): -507.046899
Enthalpy at 298.15 K (Hartree): -507.045955
Free energy at 298.15 K (Hartree): -507.089595
Heat capacity at 298.15 K (cal/mol K): 28.462
Atomization energy at 0 K (kcal/mol): -1297.750735391
Atomization energy at 298.15 K (kcal/mol): -1305.046155025
Atomization enthalpy at 298.15 K (kcal/mol): -1312.7500830181
Atomization free energy at 298.15 K (kcal/mol): -1202.132796498