Molecule SMILES: CC1(C)CC=CC11CN1
Rotational constants A, B, C (GHz): 2.08567, 1.82191, 1.35809
Dipole moment mu (Debye): 1.7029
Isotropic polarizability alpha (Bohr^3): 86.9
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 1084.1453
Zero-point vibrational energy (Hartree): 0.194705
Internal energy at 0 K (Hartree): -367.204189
Internal energy at 298.15 K (Hartree): -367.195478
Enthalpy at 298.15 K (Hartree): -367.194534
Free energy at 298.15 K (Hartree): -367.236739
Heat capacity at 298.15 K (cal/mol K): 35.323
Atomization energy at 0 K (kcal/mol): -2097.513465927
Atomization energy at 298.15 K (kcal/mol): -2111.6004154681
Atomization enthalpy at 298.15 K (kcal/mol): -2124.048311501
Atomization free energy at 298.15 K (kcal/mol): -1948.5754597951