Molecule SMILES: CC1C2C(C)C1C2C#N
Rotational constants A, B, C (GHz): 3.2255, 1.18669, 0.97769
Dipole moment mu (Debye): 4.3646
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.3006
LUMO energy (Hartree): 0.0285
HOMO-LUMO gap (Hartree): 0.3291
Electronic spatial extent r2 (Bohr^2): 1255.7771
Zero-point vibrational energy (Hartree): 0.171078
Internal energy at 0 K (Hartree): -365.97424
Internal energy at 298.15 K (Hartree): -365.96524
Enthalpy at 298.15 K (Hartree): -365.964296
Free energy at 298.15 K (Hartree): -366.008382
Heat capacity at 298.15 K (cal/mol K): 33.497
Atomization energy at 0 K (kcal/mol): -1953.5610188001
Atomization energy at 298.15 K (kcal/mol): -1965.6895127521
Atomization enthalpy at 298.15 K (kcal/mol): -1976.951416775
Atomization free energy at 298.15 K (kcal/mol): -1818.9929687681