Molecule SMILES: CC1=CCN(CC1=O)C
Rotational constants A, B, C (GHz): 2.99644, 1.28691, 0.93486
Dipole moment mu (Debye): 3.2921
Isotropic polarizability alpha (Bohr^3): 84.12
HOMO energy (Hartree): -0.2194
LUMO energy (Hartree): -0.0449
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1282.6618
Zero-point vibrational energy (Hartree): 0.170525
Internal energy at 0 K (Hartree): -403.177212
Internal energy at 298.15 K (Hartree): -403.168153
Enthalpy at 298.15 K (Hartree): -403.167209
Free energy at 298.15 K (Hartree): -403.210792
Heat capacity at 298.15 K (cal/mol K): 33.85
Atomization energy at 0 K (kcal/mol): -1944.251922785
Atomization energy at 298.15 K (kcal/mol): -1956.3427661971
Atomization enthalpy at 298.15 K (kcal/mol): -1967.60467022
Atomization free energy at 298.15 K (kcal/mol): -1809.0751890231