Molecule SMILES: CC1=CCc2c1n[nH]c2
Rotational constants A, B, C (GHz): 3.06353, 1.66051, 1.09129
Dipole moment mu (Debye): 1.8914
Isotropic polarizability alpha (Bohr^3): 81.87
HOMO energy (Hartree): -0.208
LUMO energy (Hartree): 0.002
HOMO-LUMO gap (Hartree): 0.2101
Electronic spatial extent r2 (Bohr^2): 1077.4578
Zero-point vibrational energy (Hartree): 0.138959
Internal energy at 0 K (Hartree): -380.908218
Internal energy at 298.15 K (Hartree): -380.900845
Enthalpy at 298.15 K (Hartree): -380.8999
Free energy at 298.15 K (Hartree): -380.9398
Heat capacity at 298.15 K (cal/mol K): 28.889
Atomization energy at 0 K (kcal/mol): -1763.870068172
Atomization energy at 298.15 K (kcal/mol): -1774.3532335261
Atomization enthalpy at 298.15 K (kcal/mol): -1783.835522025
Atomization free energy at 298.15 K (kcal/mol): -1647.4439308391