Molecule SMILES: Cc1cc2n(c1)CC=C2
Rotational constants A, B, C (GHz): 4.9503, 1.22851, 0.99645
Dipole moment mu (Debye): 1.6211
Isotropic polarizability alpha (Bohr^3): 89.46
HOMO energy (Hartree): -0.1813
LUMO energy (Hartree): -0.0083
HOMO-LUMO gap (Hartree): 0.1729
Electronic spatial extent r2 (Bohr^2): 1188.6818
Zero-point vibrational energy (Hartree): 0.149938
Internal energy at 0 K (Hartree): -364.866113
Internal energy at 298.15 K (Hartree): -364.858497
Enthalpy at 298.15 K (Hartree): -364.857553
Free energy at 298.15 K (Hartree): -364.898178
Heat capacity at 298.15 K (cal/mol K): 29.656
Atomization energy at 0 K (kcal/mol): -1886.052973071
Atomization energy at 298.15 K (kcal/mol): -1897.2728339911
Atomization enthalpy at 298.15 K (kcal/mol): -1907.348746004
Atomization free energy at 298.15 K (kcal/mol): -1763.552548618