Molecule SMILES: CC1C2CC1(C2)C#N
Rotational constants A, B, C (GHz): 3.11115, 1.90387, 1.4752
Dipole moment mu (Debye): 4.2278
Isotropic polarizability alpha (Bohr^3): 73.87
HOMO energy (Hartree): -0.3029
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.3285
Electronic spatial extent r2 (Bohr^2): 902.4121
Zero-point vibrational energy (Hartree): 0.143534
Internal energy at 0 K (Hartree): -326.697686
Internal energy at 298.15 K (Hartree): -326.690505
Enthalpy at 298.15 K (Hartree): -326.689561
Free energy at 298.15 K (Hartree): -326.728954
Heat capacity at 298.15 K (cal/mol K): 27.738
Atomization energy at 0 K (kcal/mol): -1684.211565676
Atomization energy at 298.15 K (kcal/mol): -1694.815212758
Atomization enthalpy at 298.15 K (kcal/mol): -1704.298756275
Atomization free energy at 298.15 K (kcal/mol): -1570.338134955