Molecule SMILES: CN(C)C1C(O)CC1=O
Rotational constants A, B, C (GHz): 2.18022, 1.55153, 1.05601
Dipole moment mu (Debye): 2.697
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2064
Electronic spatial extent r2 (Bohr^2): 1192.086
Zero-point vibrational energy (Hartree): 0.168846
Internal energy at 0 K (Hartree): -440.270932
Internal energy at 298.15 K (Hartree): -440.261397
Enthalpy at 298.15 K (Hartree): -440.260452
Free energy at 298.15 K (Hartree): -440.305381
Heat capacity at 298.15 K (cal/mol K): 35.375
Atomization energy at 0 K (kcal/mol): -1866.3862135021
Atomization energy at 298.15 K (kcal/mol): -1878.177735121
Atomization enthalpy at 298.15 K (kcal/mol): -1889.439011635
Atomization free energy at 298.15 K (kcal/mol): -1731.498761389