Molecule SMILES: CC1OCC1C(N)=O
Rotational constants A, B, C (GHz): 3.26795, 1.64852, 1.43828
Dipole moment mu (Debye): 4.4321
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0172
HOMO-LUMO gap (Hartree): 0.2612
Electronic spatial extent r2 (Bohr^2): 933.4401
Zero-point vibrational energy (Hartree): 0.141588
Internal energy at 0 K (Hartree): -401.017118
Internal energy at 298.15 K (Hartree): -401.008449
Enthalpy at 298.15 K (Hartree): -401.007505
Free energy at 298.15 K (Hartree): -401.051102
Heat capacity at 298.15 K (cal/mol K): 30.508
Atomization energy at 0 K (kcal/mol): -1611.3063150381
Atomization energy at 298.15 K (kcal/mol): -1620.97497371
Atomization enthalpy at 298.15 K (kcal/mol): -1630.458517227
Atomization free energy at 298.15 K (kcal/mol): -1498.625151417