Molecule SMILES: CC1N(CC1=O)C1CC1
Rotational constants A, B, C (GHz): 3.33002, 1.08618, 0.87308
Dipole moment mu (Debye): 2.5275
Isotropic polarizability alpha (Bohr^3): 81.12
HOMO energy (Hartree): -0.2312
LUMO energy (Hartree): -0.0214
HOMO-LUMO gap (Hartree): 0.2097
Electronic spatial extent r2 (Bohr^2): 1345.7176
Zero-point vibrational energy (Hartree): 0.169193
Internal energy at 0 K (Hartree): -403.128588
Internal energy at 298.15 K (Hartree): -403.119479
Enthalpy at 298.15 K (Hartree): -403.118535
Free energy at 298.15 K (Hartree): -403.162816
Heat capacity at 298.15 K (cal/mol K): 33.874
Atomization energy at 0 K (kcal/mol): -1913.739925169
Atomization energy at 298.15 K (kcal/mol): -1925.7993931311
Atomization enthalpy at 298.15 K (kcal/mol): -1937.061297154
Atomization free energy at 298.15 K (kcal/mol): -1778.969817239