Molecule SMILES: CC(C)(C1CN1)C(N)=O
Rotational constants A, B, C (GHz): 2.33567, 1.22886, 1.2003
Dipole moment mu (Debye): 4.6043
Isotropic polarizability alpha (Bohr^3): 78.28
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2637
Electronic spatial extent r2 (Bohr^2): 1205.2169
Zero-point vibrational energy (Hartree): 0.181355
Internal energy at 0 K (Hartree): -420.414384
Internal energy at 298.15 K (Hartree): -420.404026
Enthalpy at 298.15 K (Hartree): -420.403082
Free energy at 298.15 K (Hartree): -420.450421
Heat capacity at 298.15 K (cal/mol K): 38.179
Atomization energy at 0 K (kcal/mol): -1944.132696075
Atomization energy at 298.15 K (kcal/mol): -1956.2963305311
Atomization enthalpy at 298.15 K (kcal/mol): -1968.151230559
Atomization free energy at 298.15 K (kcal/mol): -1803.5041641211