Molecule SMILES: CC(=O)C1(CN(C1)C)O
Rotational constants A, B, C (GHz): 3.17688, 1.13159, 0.96424
Dipole moment mu (Debye): 1.8388
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): -0.0191
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1296.9673
Zero-point vibrational energy (Hartree): 0.16788
Internal energy at 0 K (Hartree): -440.275705
Internal energy at 298.15 K (Hartree): -440.265807
Enthalpy at 298.15 K (Hartree): -440.264862
Free energy at 298.15 K (Hartree): -440.311092
Heat capacity at 298.15 K (cal/mol K): 36.263
Atomization energy at 0 K (kcal/mol): -1869.3813139591
Atomization energy at 298.15 K (kcal/mol): -1880.945049811
Atomization enthalpy at 298.15 K (kcal/mol): -1892.206326325
Atomization free energy at 298.15 K (kcal/mol): -1735.082465288