Molecule SMILES: O=C1C2CC1(CC2)C#N
Rotational constants A, B, C (GHz): 2.6813, 1.56455, 1.27961
Dipole moment mu (Debye): 5.4503
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0299
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1011.8646
Zero-point vibrational energy (Hartree): 0.126182
Internal energy at 0 K (Hartree): -400.7703
Internal energy at 298.15 K (Hartree): -400.762958
Enthalpy at 298.15 K (Hartree): -400.762014
Free energy at 298.15 K (Hartree): -400.802116
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1689.5962204051
Atomization energy at 298.15 K (kcal/mol): -1699.2102857941
Atomization enthalpy at 298.15 K (kcal/mol): -1708.100205797
Atomization free energy at 298.15 K (kcal/mol): -1580.054484311