Molecule SMILES: CC(O)CC1NC1(C)C
Rotational constants A, B, C (GHz): 3.45785, 0.88623, 0.85544
Dipole moment mu (Debye): 3.3209
Isotropic polarizability alpha (Bohr^3): 86.73
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0654
HOMO-LUMO gap (Hartree): 0.3032
Electronic spatial extent r2 (Bohr^2): 1528.8427
Zero-point vibrational energy (Hartree): 0.216363
Internal energy at 0 K (Hartree): -405.541216
Internal energy at 298.15 K (Hartree): -405.530832
Enthalpy at 298.15 K (Hartree): -405.529888
Free energy at 298.15 K (Hartree): -405.576168
Heat capacity at 298.15 K (cal/mol K): 39.707
Atomization energy at 0 K (kcal/mol): -2171.9824689931
Atomization energy at 298.15 K (kcal/mol): -2186.796073956
Atomization enthalpy at 298.15 K (kcal/mol): -2200.429961999
Atomization free energy at 298.15 K (kcal/mol): -2010.924754035