Molecule SMILES: OC1CC2C(C#N)C12
Rotational constants A, B, C (GHz): 2.96934, 2.21548, 1.66648
Dipole moment mu (Debye): 4.2578
Isotropic polarizability alpha (Bohr^3): 64.45
HOMO energy (Hartree): -0.2712
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2893
Electronic spatial extent r2 (Bohr^2): 802.1006
Zero-point vibrational energy (Hartree): 0.119949
Internal energy at 0 K (Hartree): -362.645002
Internal energy at 298.15 K (Hartree): -362.63808
Enthalpy at 298.15 K (Hartree): -362.637136
Free energy at 298.15 K (Hartree): -362.675983
Heat capacity at 298.15 K (cal/mol K): 26.578
Atomization energy at 0 K (kcal/mol): -1514.818648671
Atomization energy at 298.15 K (kcal/mol): -1523.8070875871
Atomization enthalpy at 298.15 K (kcal/mol): -1532.104639094
Atomization free energy at 298.15 K (kcal/mol): -1413.880060967