Molecule SMILES: c1c2n(cn1)C=CCC2
Rotational constants A, B, C (GHz): 3.70308, 1.59495, 1.15077
Dipole moment mu (Debye): 3.6133
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2053
Electronic spatial extent r2 (Bohr^2): 1028.0642
Zero-point vibrational energy (Hartree): 0.140647
Internal energy at 0 K (Hartree): -380.928529
Internal energy at 298.15 K (Hartree): -380.921863
Enthalpy at 298.15 K (Hartree): -380.920919
Free energy at 298.15 K (Hartree): -380.959508
Heat capacity at 298.15 K (cal/mol K): 26.777
Atomization energy at 0 K (kcal/mol): -1776.6154034711
Atomization energy at 298.15 K (kcal/mol): -1787.542217688
Atomization enthalpy at 298.15 K (kcal/mol): -1797.025133696
Atomization free energy at 298.15 K (kcal/mol): -1659.8108782111