Molecule SMILES: CC1=CCN(C1)C(=O)C
Rotational constants A, B, C (GHz): 3.73696, 1.04796, 0.83535
Dipole moment mu (Debye): 3.7714
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1397.8814
Zero-point vibrational energy (Hartree): 0.170264
Internal energy at 0 K (Hartree): -403.203659
Internal energy at 298.15 K (Hartree): -403.194206
Enthalpy at 298.15 K (Hartree): -403.193262
Free energy at 298.15 K (Hartree): -403.238177
Heat capacity at 298.15 K (cal/mol K): 34.279
Atomization energy at 0 K (kcal/mol): -1960.847653308
Atomization energy at 298.15 K (kcal/mol): -1972.691258174
Atomization enthalpy at 298.15 K (kcal/mol): -1983.953162197
Atomization free energy at 298.15 K (kcal/mol): -1826.259522988