Molecule SMILES: CCC(=O)C1NC1C
Rotational constants A, B, C (GHz): 4.23447, 1.18161, 1.09344
Dipole moment mu (Debye): 3.7087
Isotropic polarizability alpha (Bohr^3): 73.32
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): -0.014
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1182.7069
Zero-point vibrational energy (Hartree): 0.163875
Internal energy at 0 K (Hartree): -365.062414
Internal energy at 298.15 K (Hartree): -365.0533
Enthalpy at 298.15 K (Hartree): -365.052356
Free energy at 298.15 K (Hartree): -365.096632
Heat capacity at 298.15 K (cal/mol K): 32.593
Atomization energy at 0 K (kcal/mol): -1776.063195551
Atomization energy at 298.15 K (kcal/mol): -1787.230345715
Atomization enthalpy at 298.15 K (kcal/mol): -1797.899881242
Atomization free energy at 298.15 K (kcal/mol): -1650.413930936