Molecule SMILES: CCC1C(CO)N1C
Rotational constants A, B, C (GHz): 2.79401, 1.41051, 1.11811
Dipole moment mu (Debye): 2.6288
Isotropic polarizability alpha (Bohr^3): 75.5
HOMO energy (Hartree): -0.2124
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.2811
Electronic spatial extent r2 (Bohr^2): 1164.8664
Zero-point vibrational energy (Hartree): 0.186909
Internal energy at 0 K (Hartree): -366.222187
Internal energy at 298.15 K (Hartree): -366.212298
Enthalpy at 298.15 K (Hartree): -366.211354
Free energy at 298.15 K (Hartree): -366.257199
Heat capacity at 298.15 K (cal/mol K): 35.151
Atomization energy at 0 K (kcal/mol): -1875.9795710941
Atomization energy at 298.15 K (kcal/mol): -1888.437507271
Atomization enthalpy at 298.15 K (kcal/mol): -1900.293034808
Atomization free energy at 298.15 K (kcal/mol): -1737.4575868531