Molecule SMILES: CCc1c[nH]cn1
Rotational constants A, B, C (GHz): 6.87706, 1.90268, 1.62971
Dipole moment mu (Debye): 3.33
Isotropic polarizability alpha (Bohr^3): 62.72
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0365
HOMO-LUMO gap (Hartree): 0.2527
Electronic spatial extent r2 (Bohr^2): 778.6349
Zero-point vibrational energy (Hartree): 0.127344
Internal energy at 0 K (Hartree): -304.745635
Internal energy at 298.15 K (Hartree): -304.738997
Enthalpy at 298.15 K (Hartree): -304.738053
Free energy at 298.15 K (Hartree): -304.776487
Heat capacity at 298.15 K (cal/mol K): 24.269
Atomization energy at 0 K (kcal/mol): -1469.543874321
Atomization energy at 298.15 K (kcal/mol): -1478.709898284
Atomization enthalpy at 298.15 K (kcal/mol): -1487.0080773
Atomization free energy at 298.15 K (kcal/mol): -1370.913892228