Molecule SMILES: CC1(O)CC(C1)NC=O
Rotational constants A, B, C (GHz): 4.0706, 0.80923, 0.76048
Dipole moment mu (Debye): 3.158
Isotropic polarizability alpha (Bohr^3): 77.85
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2787
Electronic spatial extent r2 (Bohr^2): 1530.6628
Zero-point vibrational energy (Hartree): 0.16956
Internal energy at 0 K (Hartree): -440.305877
Internal energy at 298.15 K (Hartree): -440.296248
Enthalpy at 298.15 K (Hartree): -440.295304
Free energy at 298.15 K (Hartree): -440.340955
Heat capacity at 298.15 K (cal/mol K): 35.836
Atomization energy at 0 K (kcal/mol): -1888.3145155071
Atomization energy at 298.15 K (kcal/mol): -1900.04705128
Atomization enthalpy at 298.15 K (kcal/mol): -1911.308955303
Atomization free energy at 298.15 K (kcal/mol): -1753.8217665551