Molecule SMILES: CC1=CCc2n1ccc2
Rotational constants A, B, C (GHz): 3.02039, 1.73929, 1.11899
Dipole moment mu (Debye): 1.8394
Isotropic polarizability alpha (Bohr^3): 86.0
HOMO energy (Hartree): -0.196
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2011
Electronic spatial extent r2 (Bohr^2): 1072.0464
Zero-point vibrational energy (Hartree): 0.149878
Internal energy at 0 K (Hartree): -364.868479
Internal energy at 298.15 K (Hartree): -364.861038
Enthalpy at 298.15 K (Hartree): -364.860094
Free energy at 298.15 K (Hartree): -364.900069
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1887.537659365
Atomization energy at 298.15 K (kcal/mol): -1898.8673343601
Atomization enthalpy at 298.15 K (kcal/mol): -1908.943246373
Atomization free energy at 298.15 K (kcal/mol): -1764.739168137