Molecule SMILES: C1CN(C1)CC=O
Rotational constants A, B, C (GHz): 8.1579, 1.38315, 1.26283
Dipole moment mu (Debye): 2.9381
Isotropic polarizability alpha (Bohr^3): 62.21
HOMO energy (Hartree): -0.2278
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.204
Electronic spatial extent r2 (Bohr^2): 935.2086
Zero-point vibrational energy (Hartree): 0.136017
Internal energy at 0 K (Hartree): -325.754109
Internal energy at 298.15 K (Hartree): -325.74684
Enthalpy at 298.15 K (Hartree): -325.745896
Free energy at 298.15 K (Hartree): -325.786187
Heat capacity at 298.15 K (cal/mol K): 25.312
Atomization energy at 0 K (kcal/mol): -1486.7897041681
Atomization energy at 298.15 K (kcal/mol): -1496.448322696
Atomization enthalpy at 298.15 K (kcal/mol): -1505.339497717
Atomization free energy at 298.15 K (kcal/mol): -1382.29565047