Molecule SMILES: CC1C(C)N1C(C)=O
Rotational constants A, B, C (GHz): 2.68517, 1.89802, 1.36471
Dipole moment mu (Debye): 3.4743
Isotropic polarizability alpha (Bohr^3): 73.04
HOMO energy (Hartree): -0.2366
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 987.8623
Zero-point vibrational energy (Hartree): 0.163098
Internal energy at 0 K (Hartree): -365.077193
Internal energy at 298.15 K (Hartree): -365.067794
Enthalpy at 298.15 K (Hartree): -365.06685
Free energy at 298.15 K (Hartree): -365.111296
Heat capacity at 298.15 K (cal/mol K): 33.28
Atomization energy at 0 K (kcal/mol): -1785.337151062
Atomization energy at 298.15 K (kcal/mol): -1796.325461161
Atomization enthalpy at 298.15 K (kcal/mol): -1806.994996688
Atomization free energy at 298.15 K (kcal/mol): -1659.615722912