Molecule SMILES: c1[nH]c2c(n1)CC=C2
Rotational constants A, B, C (GHz): 5.1442, 2.15947, 1.53535
Dipole moment mu (Debye): 3.1059
Isotropic polarizability alpha (Bohr^3): 70.11
HOMO energy (Hartree): -0.1912
LUMO energy (Hartree): -0.007
HOMO-LUMO gap (Hartree): 0.1842
Electronic spatial extent r2 (Bohr^2): 772.7212
Zero-point vibrational energy (Hartree): 0.110963
Internal energy at 0 K (Hartree): -341.624969
Internal energy at 298.15 K (Hartree): -341.619236
Enthalpy at 298.15 K (Hartree): -341.618292
Free energy at 298.15 K (Hartree): -341.654507
Heat capacity at 298.15 K (cal/mol K): 23.069
Atomization energy at 0 K (kcal/mol): -1490.3194422931
Atomization energy at 298.15 K (kcal/mol): -1499.1654366661
Atomization enthalpy at 298.15 K (kcal/mol): -1506.869992168
Atomization free energy at 298.15 K (kcal/mol): -1395.1087567411