Molecule SMILES: CC(C=O)C1CN1
Rotational constants A, B, C (GHz): 3.22634, 2.57985, 1.68734
Dipole moment mu (Debye): 2.0062
Isotropic polarizability alpha (Bohr^3): 60.41
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2077
Electronic spatial extent r2 (Bohr^2): 772.6944
Zero-point vibrational energy (Hartree): 0.135504
Internal energy at 0 K (Hartree): -325.753767
Internal energy at 298.15 K (Hartree): -325.746008
Enthalpy at 298.15 K (Hartree): -325.745063
Free energy at 298.15 K (Hartree): -325.786256
Heat capacity at 298.15 K (cal/mol K): 27.077
Atomization energy at 0 K (kcal/mol): -1486.57509609
Atomization energy at 298.15 K (kcal/mol): -1495.9262352081
Atomization enthalpy at 298.15 K (kcal/mol): -1504.81678272
Atomization free energy at 298.15 K (kcal/mol): -1382.338948591