Molecule SMILES: CC1=CC(=O)CCN1
Rotational constants A, B, C (GHz): 3.46016, 1.78082, 1.22184
Dipole moment mu (Debye): 5.4693
Isotropic polarizability alpha (Bohr^3): 74.04
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.1897
Electronic spatial extent r2 (Bohr^2): 979.3372
Zero-point vibrational energy (Hartree): 0.143662
Internal energy at 0 K (Hartree): -363.912539
Internal energy at 298.15 K (Hartree): -363.904907
Enthalpy at 298.15 K (Hartree): -363.903963
Free energy at 298.15 K (Hartree): -363.944357
Heat capacity at 298.15 K (cal/mol K): 28.79
Atomization energy at 0 K (kcal/mol): -1682.35790409
Atomization energy at 298.15 K (kcal/mol): -1692.677917104
Atomization enthalpy at 298.15 K (kcal/mol): -1702.161460621
Atomization free energy at 298.15 K (kcal/mol): -1568.5735796471