Molecule SMILES: CC1C2CC2C=C1C#N
Rotational constants A, B, C (GHz): 3.03252, 1.38059, 1.05651
Dipole moment mu (Debye): 4.649
Isotropic polarizability alpha (Bohr^3): 84.27
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.2062
Electronic spatial extent r2 (Bohr^2): 1141.1982
Zero-point vibrational energy (Hartree): 0.149056
Internal energy at 0 K (Hartree): -364.83606
Internal energy at 298.15 K (Hartree): -364.828079
Enthalpy at 298.15 K (Hartree): -364.827135
Free energy at 298.15 K (Hartree): -364.868465
Heat capacity at 298.15 K (cal/mol K): 30.878
Atomization energy at 0 K (kcal/mol): -1867.194445094
Atomization energy at 298.15 K (kcal/mol): -1878.1852652291
Atomization enthalpy at 298.15 K (kcal/mol): -1888.261177242
Atomization free energy at 298.15 K (kcal/mol): -1744.9073737011