Molecule SMILES: CC1C2CCC12CC#N
Rotational constants A, B, C (GHz): 2.74444, 1.16283, 1.02016
Dipole moment mu (Debye): 4.0195
Isotropic polarizability alpha (Bohr^3): 83.16
HOMO energy (Hartree): -0.2648
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.298
Electronic spatial extent r2 (Bohr^2): 1259.9095
Zero-point vibrational energy (Hartree): 0.171239
Internal energy at 0 K (Hartree): -366.006037
Internal energy at 298.15 K (Hartree): -365.997141
Enthalpy at 298.15 K (Hartree): -365.996197
Free energy at 298.15 K (Hartree): -366.03997
Heat capacity at 298.15 K (cal/mol K): 33.467
Atomization energy at 0 K (kcal/mol): -1973.5139224731
Atomization energy at 298.15 K (kcal/mol): -1985.7076773611
Atomization enthalpy at 298.15 K (kcal/mol): -1996.969581384
Atomization free energy at 298.15 K (kcal/mol): -1838.8147230601