Molecule SMILES: CC1=CCN(CC1)C=O
Rotational constants A, B, C (GHz): 3.75929, 1.02149, 0.87849
Dipole moment mu (Debye): 4.0582
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.256
Electronic spatial extent r2 (Bohr^2): 1360.7902
Zero-point vibrational energy (Hartree): 0.172184
Internal energy at 0 K (Hartree): -403.19823
Internal energy at 298.15 K (Hartree): -403.189492
Enthalpy at 298.15 K (Hartree): -403.188547
Free energy at 298.15 K (Hartree): -403.231929
Heat capacity at 298.15 K (cal/mol K): 32.74
Atomization energy at 0 K (kcal/mol): -1957.4409069471
Atomization energy at 298.15 K (kcal/mol): -1969.733180748
Atomization enthalpy at 298.15 K (kcal/mol): -1980.994457262
Atomization free energy at 298.15 K (kcal/mol): -1822.338846756