Molecule SMILES: CC12OC1C1CC21C#N
Rotational constants A, B, C (GHz): 2.70143, 1.66922, 1.19856
Dipole moment mu (Debye): 3.2941
Isotropic polarizability alpha (Bohr^3): 73.82
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.2598
Electronic spatial extent r2 (Bohr^2): 1021.9729
Zero-point vibrational energy (Hartree): 0.123194
Internal energy at 0 K (Hartree): -400.695725
Internal energy at 298.15 K (Hartree): -400.687889
Enthalpy at 298.15 K (Hartree): -400.686945
Free energy at 298.15 K (Hartree): -400.727877
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -1642.79973673
Atomization energy at 298.15 K (kcal/mol): -1652.103812673
Atomization enthalpy at 298.15 K (kcal/mol): -1660.993732676
Atomization free energy at 298.15 K (kcal/mol): -1533.46884366