Molecule SMILES: OC12CC(C1)CC2C#N
Rotational constants A, B, C (GHz): 2.64625, 1.60607, 1.2503
Dipole moment mu (Debye): 4.5923
Isotropic polarizability alpha (Bohr^3): 75.45
HOMO energy (Hartree): -0.2738
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 1032.8666
Zero-point vibrational energy (Hartree): 0.149295
Internal energy at 0 K (Hartree): -401.9565
Internal energy at 298.15 K (Hartree): -401.948784
Enthalpy at 298.15 K (Hartree): -401.94784
Free energy at 298.15 K (Hartree): -401.988492
Heat capacity at 298.15 K (cal/mol K): 30.629
Atomization energy at 0 K (kcal/mol): -1806.0957762911
Atomization energy at 298.15 K (kcal/mol): -1817.2522588021
Atomization enthalpy at 298.15 K (kcal/mol): -1827.328170815
Atomization free energy at 298.15 K (kcal/mol): -1683.293520009