Molecule SMILES: CC1C(=O)NCC1(C)O
Rotational constants A, B, C (GHz): 2.36046, 1.5173, 1.16638
Dipole moment mu (Debye): 4.178
Isotropic polarizability alpha (Bohr^3): 74.87
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1127.5048
Zero-point vibrational energy (Hartree): 0.170328
Internal energy at 0 K (Hartree): -440.340023
Internal energy at 298.15 K (Hartree): -440.330618
Enthalpy at 298.15 K (Hartree): -440.329674
Free energy at 298.15 K (Hartree): -440.373605
Heat capacity at 298.15 K (cal/mol K): 35.945
Atomization energy at 0 K (kcal/mol): -1909.741437821
Atomization energy at 298.15 K (kcal/mol): -1921.61453561
Atomization enthalpy at 298.15 K (kcal/mol): -1932.876439633
Atomization free energy at 298.15 K (kcal/mol): -1774.309935405