Molecule SMILES: C1CCN(C1)C=O
Rotational constants A, B, C (GHz): 6.11258, 1.9454, 1.5592
Dipole moment mu (Debye): 4.2189
Isotropic polarizability alpha (Bohr^3): 62.02
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0297
HOMO-LUMO gap (Hartree): 0.2656
Electronic spatial extent r2 (Bohr^2): 786.8302
Zero-point vibrational energy (Hartree): 0.139116
Internal energy at 0 K (Hartree): -325.818163
Internal energy at 298.15 K (Hartree): -325.811442
Enthalpy at 298.15 K (Hartree): -325.810498
Free energy at 298.15 K (Hartree): -325.849435
Heat capacity at 298.15 K (cal/mol K): 24.034
Atomization energy at 0 K (kcal/mol): -1526.984165654
Atomization energy at 298.15 K (kcal/mol): -1536.986659114
Atomization enthalpy at 298.15 K (kcal/mol): -1545.877834135
Atomization free energy at 298.15 K (kcal/mol): -1421.984339702