Molecule SMILES: CCC1CC2=CC=CN12
Rotational constants A, B, C (GHz): 3.33938, 1.28939, 0.98502
Dipole moment mu (Debye): 2.2573
Isotropic polarizability alpha (Bohr^3): 86.72
HOMO energy (Hartree): -0.1942
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2484
Electronic spatial extent r2 (Bohr^2): 1237.7978
Zero-point vibrational energy (Hartree): 0.172624
Internal energy at 0 K (Hartree): -366.024642
Internal energy at 298.15 K (Hartree): -366.016337
Enthalpy at 298.15 K (Hartree): -366.015393
Free energy at 298.15 K (Hartree): -366.058044
Heat capacity at 298.15 K (cal/mol K): 31.688
Atomization energy at 0 K (kcal/mol): -1985.188727418
Atomization energy at 298.15 K (kcal/mol): -1997.7533401251
Atomization enthalpy at 298.15 K (kcal/mol): -2009.015244148
Atomization free energy at 298.15 K (kcal/mol): -1850.1563207261