Molecule SMILES: CN1CCC=CC1C=O
Rotational constants A, B, C (GHz): 2.45268, 1.43735, 0.97509
Dipole moment mu (Debye): 3.0115
Isotropic polarizability alpha (Bohr^3): 82.84
HOMO energy (Hartree): -0.2232
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.1938
Electronic spatial extent r2 (Bohr^2): 1227.9889
Zero-point vibrational energy (Hartree): 0.170861
Internal energy at 0 K (Hartree): -403.1564
Internal energy at 298.15 K (Hartree): -403.147544
Enthalpy at 298.15 K (Hartree): -403.1466
Free energy at 298.15 K (Hartree): -403.190271
Heat capacity at 298.15 K (cal/mol K): 32.991
Atomization energy at 0 K (kcal/mol): -1931.1922054771
Atomization energy at 298.15 K (kcal/mol): -1943.410433216
Atomization enthalpy at 298.15 K (kcal/mol): -1954.672337239
Atomization free energy at 298.15 K (kcal/mol): -1796.198076834