Molecule SMILES: CC(=O)NC1(C)CC1O
Rotational constants A, B, C (GHz): 2.46466, 1.2879, 1.06771
Dipole moment mu (Debye): 3.9233
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0185
HOMO-LUMO gap (Hartree): 0.2636
Electronic spatial extent r2 (Bohr^2): 1237.219
Zero-point vibrational energy (Hartree): 0.168925
Internal energy at 0 K (Hartree): -440.310196
Internal energy at 298.15 K (Hartree): -440.300221
Enthalpy at 298.15 K (Hartree): -440.299277
Free energy at 298.15 K (Hartree): -440.345561
Heat capacity at 298.15 K (cal/mol K): 36.687
Atomization energy at 0 K (kcal/mol): -1891.0247268781
Atomization energy at 298.15 K (kcal/mol): -1902.5401445371
Atomization enthalpy at 298.15 K (kcal/mol): -1913.80204856
Atomization free energy at 298.15 K (kcal/mol): -1756.712073009