Molecule SMILES: CC1C(CC11CC1)C#N
Rotational constants A, B, C (GHz): 3.13076, 1.10627, 0.92099
Dipole moment mu (Debye): 4.2545
Isotropic polarizability alpha (Bohr^3): 84.62
HOMO energy (Hartree): -0.2822
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.313
Electronic spatial extent r2 (Bohr^2): 1310.2931
Zero-point vibrational energy (Hartree): 0.170878
Internal energy at 0 K (Hartree): -366.011769
Internal energy at 298.15 K (Hartree): -366.002855
Enthalpy at 298.15 K (Hartree): -366.001911
Free energy at 298.15 K (Hartree): -366.045466
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1977.1108040611
Atomization energy at 298.15 K (kcal/mol): -1989.2932637871
Atomization enthalpy at 298.15 K (kcal/mol): -2000.55516781
Atomization free energy at 298.15 K (kcal/mol): -1842.263512524