Molecule SMILES: CC1N2C3CC2C3C1=O
Rotational constants A, B, C (GHz): 3.06347, 1.67587, 1.29081
Dipole moment mu (Debye): 2.1619
Isotropic polarizability alpha (Bohr^3): 75.94
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): -0.0177
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1003.5037
Zero-point vibrational energy (Hartree): 0.14886
Internal energy at 0 K (Hartree): -401.908441
Internal energy at 298.15 K (Hartree): -401.901223
Enthalpy at 298.15 K (Hartree): -401.900279
Free energy at 298.15 K (Hartree): -401.93996
Heat capacity at 298.15 K (cal/mol K): 28.774
Atomization energy at 0 K (kcal/mol): -1775.93832126
Atomization energy at 298.15 K (kcal/mol): -1787.4073032531
Atomization enthalpy at 298.15 K (kcal/mol): -1797.483215266
Atomization free energy at 298.15 K (kcal/mol): -1652.839253221