Molecule SMILES: CCNC1=CC(=O)CC1
Rotational constants A, B, C (GHz): 4.22518, 0.81125, 0.69241
Dipole moment mu (Debye): 6.4684
Isotropic polarizability alpha (Bohr^3): 87.64
HOMO energy (Hartree): -0.211
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1636.6064
Zero-point vibrational energy (Hartree): 0.171102
Internal energy at 0 K (Hartree): -403.203933
Internal energy at 298.15 K (Hartree): -403.194321
Enthalpy at 298.15 K (Hartree): -403.193376
Free energy at 298.15 K (Hartree): -403.239652
Heat capacity at 298.15 K (cal/mol K): 34.418
Atomization energy at 0 K (kcal/mol): -1961.019590774
Atomization energy at 298.15 K (kcal/mol): -1972.7634217091
Atomization enthalpy at 298.15 K (kcal/mol): -1984.024698223
Atomization free energy at 298.15 K (kcal/mol): -1827.185098763