Molecule SMILES: CC(=O)NCCN1CC1
Rotational constants A, B, C (GHz): 5.14731, 0.62962, 0.60746
Dipole moment mu (Debye): 4.3044
Isotropic polarizability alpha (Bohr^3): 81.49
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1892.9218
Zero-point vibrational energy (Hartree): 0.181281
Internal energy at 0 K (Hartree): -420.408846
Internal energy at 298.15 K (Hartree): -420.398365
Enthalpy at 298.15 K (Hartree): -420.397421
Free energy at 298.15 K (Hartree): -420.447072
Heat capacity at 298.15 K (cal/mol K): 36.214
Atomization energy at 0 K (kcal/mol): -1940.657551233
Atomization energy at 298.15 K (kcal/mol): -1952.744002082
Atomization enthalpy at 298.15 K (kcal/mol): -1964.59890211
Atomization free energy at 298.15 K (kcal/mol): -1801.40263648