Molecule SMILES: Cc1c2c(n[nH]1)CC=C2
Rotational constants A, B, C (GHz): 3.30941, 1.56927, 1.07873
Dipole moment mu (Debye): 2.1502
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2035
Electronic spatial extent r2 (Bohr^2): 1091.9623
Zero-point vibrational energy (Hartree): 0.138567
Internal energy at 0 K (Hartree): -380.907351
Internal energy at 298.15 K (Hartree): -380.899733
Enthalpy at 298.15 K (Hartree): -380.898789
Free energy at 298.15 K (Hartree): -380.939871
Heat capacity at 298.15 K (cal/mol K): 29.096
Atomization energy at 0 K (kcal/mol): -1763.3260178691
Atomization energy at 298.15 K (kcal/mol): -1773.6554435181
Atomization enthalpy at 298.15 K (kcal/mol): -1783.138359526
Atomization free energy at 298.15 K (kcal/mol): -1647.4884839781