Molecule SMILES: CC1C2CC1(C)C2C#N
Rotational constants A, B, C (GHz): 2.36797, 1.34402, 1.24078
Dipole moment mu (Debye): 4.1421
Isotropic polarizability alpha (Bohr^3): 84.38
HOMO energy (Hartree): -0.2983
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.3252
Electronic spatial extent r2 (Bohr^2): 1157.8299
Zero-point vibrational energy (Hartree): 0.170929
Internal energy at 0 K (Hartree): -365.990889
Internal energy at 298.15 K (Hartree): -365.982096
Enthalpy at 298.15 K (Hartree): -365.981151
Free energy at 298.15 K (Hartree): -366.023963
Heat capacity at 298.15 K (cal/mol K): 33.769
Atomization energy at 0 K (kcal/mol): -1964.008416141
Atomization energy at 298.15 K (kcal/mol): -1976.2668044561
Atomization enthalpy at 298.15 K (kcal/mol): -1987.52808097
Atomization free energy at 298.15 K (kcal/mol): -1828.7701864971