Molecule SMILES: CC(C#N)C1(C)CC1
Rotational constants A, B, C (GHz): 2.89974, 1.57939, 1.39994
Dipole moment mu (Debye): 3.9251
Isotropic polarizability alpha (Bohr^3): 75.05
HOMO energy (Hartree): -0.288
LUMO energy (Hartree): 0.0351
HOMO-LUMO gap (Hartree): 0.3231
Electronic spatial extent r2 (Bohr^2): 1005.2221
Zero-point vibrational energy (Hartree): 0.164511
Internal energy at 0 K (Hartree): -327.939969
Internal energy at 298.15 K (Hartree): -327.931107
Enthalpy at 298.15 K (Hartree): -327.930162
Free energy at 298.15 K (Hartree): -327.973078
Heat capacity at 298.15 K (cal/mol K): 32.876
Atomization energy at 0 K (kcal/mol): -1835.903708809
Atomization energy at 298.15 K (kcal/mol): -1847.22961875
Atomization enthalpy at 298.15 K (kcal/mol): -1857.898526768
Atomization free energy at 298.15 K (kcal/mol): -1709.814560385