Molecule SMILES: C1C2CCC3=CC=C1N23
Rotational constants A, B, C (GHz): 2.71571, 2.36393, 1.4634
Dipole moment mu (Debye): 2.1936
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.1841
LUMO energy (Hartree): 0.0002
HOMO-LUMO gap (Hartree): 0.1843
Electronic spatial extent r2 (Bohr^2): 900.4025
Zero-point vibrational energy (Hartree): 0.151793
Internal energy at 0 K (Hartree): -364.783093
Internal energy at 298.15 K (Hartree): -364.776757
Enthalpy at 298.15 K (Hartree): -364.775813
Free energy at 298.15 K (Hartree): -364.813424
Heat capacity at 298.15 K (cal/mol K): 26.757
Atomization energy at 0 K (kcal/mol): -1833.9571758911
Atomization energy at 298.15 K (kcal/mol): -1845.9802483311
Atomization enthalpy at 298.15 K (kcal/mol): -1856.056160344
Atomization free energy at 298.15 K (kcal/mol): -1710.3686508321