Molecule SMILES: C1CC1(CCNC=O)O
Rotational constants A, B, C (GHz): 2.97659, 1.10889, 0.94381
Dipole moment mu (Debye): 4.2554
Isotropic polarizability alpha (Bohr^3): 76.4
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1301.0799
Zero-point vibrational energy (Hartree): 0.170735
Internal energy at 0 K (Hartree): -440.299002
Internal energy at 298.15 K (Hartree): -440.289737
Enthalpy at 298.15 K (Hartree): -440.288793
Free energy at 298.15 K (Hartree): -440.333304
Heat capacity at 298.15 K (cal/mol K): 34.874
Atomization energy at 0 K (kcal/mol): -1884.000391132
Atomization energy at 298.15 K (kcal/mol): -1895.9613401811
Atomization enthalpy at 298.15 K (kcal/mol): -1907.223244204
Atomization free energy at 298.15 K (kcal/mol): -1749.020695196