Molecule SMILES: CC1CC1C1=CC=CN1
Rotational constants A, B, C (GHz): 3.48051, 1.11306, 1.03371
Dipole moment mu (Debye): 1.848
Isotropic polarizability alpha (Bohr^3): 86.24
HOMO energy (Hartree): -0.1927
LUMO energy (Hartree): 0.0446
HOMO-LUMO gap (Hartree): 0.2373
Electronic spatial extent r2 (Bohr^2): 1254.1547
Zero-point vibrational energy (Hartree): 0.172768
Internal energy at 0 K (Hartree): -366.042229
Internal energy at 298.15 K (Hartree): -366.033755
Enthalpy at 298.15 K (Hartree): -366.032811
Free energy at 298.15 K (Hartree): -366.075908
Heat capacity at 298.15 K (cal/mol K): 32.703
Atomization energy at 0 K (kcal/mol): -1996.2247282011
Atomization energy at 298.15 K (kcal/mol): -2008.6832918871
Atomization enthalpy at 298.15 K (kcal/mol): -2019.94519591
Atomization free energy at 298.15 K (kcal/mol): -1861.3661415021