Molecule SMILES: C1CC(C1)NC(=O)CO
Rotational constants A, B, C (GHz): 5.26037, 0.68886, 0.67705
Dipole moment mu (Debye): 4.3514
Isotropic polarizability alpha (Bohr^3): 78.04
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2729
Electronic spatial extent r2 (Bohr^2): 1716.9345
Zero-point vibrational energy (Hartree): 0.170942
Internal energy at 0 K (Hartree): -440.306056
Internal energy at 298.15 K (Hartree): -440.296587
Enthalpy at 298.15 K (Hartree): -440.295643
Free energy at 298.15 K (Hartree): -440.341818
Heat capacity at 298.15 K (cal/mol K): 34.228
Atomization energy at 0 K (kcal/mol): -1888.426839618
Atomization energy at 298.15 K (kcal/mol): -1900.259776831
Atomization enthalpy at 298.15 K (kcal/mol): -1911.521680854
Atomization free energy at 298.15 K (kcal/mol): -1754.363306822