Molecule SMILES: CCC12CC1OC2=N
Rotational constants A, B, C (GHz): 3.15171, 1.94129, 1.39184
Dipole moment mu (Debye): 2.4851
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0216
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 924.4461
Zero-point vibrational energy (Hartree): 0.141984
Internal energy at 0 K (Hartree): -363.839841
Internal energy at 298.15 K (Hartree): -363.832191
Enthalpy at 298.15 K (Hartree): -363.831247
Free energy at 298.15 K (Hartree): -363.871906
Heat capacity at 298.15 K (cal/mol K): 28.767
Atomization energy at 0 K (kcal/mol): -1636.739254808
Atomization energy at 298.15 K (kcal/mol): -1647.0479726601
Atomization enthalpy at 298.15 K (kcal/mol): -1656.531516177
Atomization free energy at 298.15 K (kcal/mol): -1523.1099250881