Molecule SMILES: CCc1[nH]nc(n1)C
Rotational constants A, B, C (GHz): 4.86822, 1.35656, 1.12348
Dipole moment mu (Debye): 2.5516
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1089.748
Zero-point vibrational energy (Hartree): 0.143534
Internal energy at 0 K (Hartree): -360.092271
Internal energy at 298.15 K (Hartree): -360.084073
Enthalpy at 298.15 K (Hartree): -360.083129
Free energy at 298.15 K (Hartree): -360.125799
Heat capacity at 298.15 K (cal/mol K): 28.974
Atomization energy at 0 K (kcal/mol): -1634.266241839
Atomization energy at 298.15 K (kcal/mol): -1644.23045725
Atomization enthalpy at 298.15 K (kcal/mol): -1653.714000767
Atomization free energy at 298.15 K (kcal/mol): -1521.19476762