Molecule SMILES: CC(C#N)C1CCC1C
Rotational constants A, B, C (GHz): 2.35739, 1.25094, 0.93064
Dipole moment mu (Debye): 3.9267
Isotropic polarizability alpha (Bohr^3): 85.96
HOMO energy (Hartree): -0.296
LUMO energy (Hartree): 0.0378
HOMO-LUMO gap (Hartree): 0.3338
Electronic spatial extent r2 (Bohr^2): 1337.7818
Zero-point vibrational energy (Hartree): 0.194042
Internal energy at 0 K (Hartree): -367.229258
Internal energy at 298.15 K (Hartree): -367.219485
Enthalpy at 298.15 K (Hartree): -367.218541
Free energy at 298.15 K (Hartree): -367.263925
Heat capacity at 298.15 K (cal/mol K): 36.382
Atomization energy at 0 K (kcal/mol): -2113.244489048
Atomization energy at 298.15 K (kcal/mol): -2126.6650240311
Atomization enthalpy at 298.15 K (kcal/mol): -2139.112920064
Atomization free energy at 298.15 K (kcal/mol): -1965.634919469