Molecule SMILES: O=C1CC2CC1(C2)C#N
Rotational constants A, B, C (GHz): 2.69619, 1.67287, 1.2351
Dipole moment mu (Debye): 5.9119
Isotropic polarizability alpha (Bohr^3): 73.68
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2291
Electronic spatial extent r2 (Bohr^2): 1004.7419
Zero-point vibrational energy (Hartree): 0.126044
Internal energy at 0 K (Hartree): -400.773
Internal energy at 298.15 K (Hartree): -400.765825
Enthalpy at 298.15 K (Hartree): -400.76488
Free energy at 298.15 K (Hartree): -400.804634
Heat capacity at 298.15 K (cal/mol K): 28.084
Atomization energy at 0 K (kcal/mol): -1691.2904947051
Atomization energy at 298.15 K (kcal/mol): -1701.0093540971
Atomization enthalpy at 298.15 K (kcal/mol): -1709.898646591
Atomization free energy at 298.15 K (kcal/mol): -1581.6345519731