Molecule SMILES: CC(=O)C1(C)NCC1O
Rotational constants A, B, C (GHz): 2.0423, 1.55708, 1.31573
Dipole moment mu (Debye): 3.307
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 1113.7697
Zero-point vibrational energy (Hartree): 0.168559
Internal energy at 0 K (Hartree): -440.28204
Internal energy at 298.15 K (Hartree): -440.272129
Enthalpy at 298.15 K (Hartree): -440.271184
Free energy at 298.15 K (Hartree): -440.317465
Heat capacity at 298.15 K (cal/mol K): 36.282
Atomization energy at 0 K (kcal/mol): -1873.356583474
Atomization energy at 298.15 K (kcal/mol): -1884.9121617091
Atomization enthalpy at 298.15 K (kcal/mol): -1896.173438223
Atomization free energy at 298.15 K (kcal/mol): -1739.081580145