Molecule SMILES: CCc1ncc(nn1)C
Rotational constants A, B, C (GHz): 4.67115, 1.01692, 0.89825
Dipole moment mu (Debye): 2.3797
Isotropic polarizability alpha (Bohr^3): 82.3
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0643
HOMO-LUMO gap (Hartree): 0.1636
Electronic spatial extent r2 (Bohr^2): 1348.2503
Zero-point vibrational energy (Hartree): 0.147466
Internal energy at 0 K (Hartree): -398.159338
Internal energy at 298.15 K (Hartree): -398.150443
Enthalpy at 298.15 K (Hartree): -398.149499
Free energy at 298.15 K (Hartree): -398.194184
Heat capacity at 298.15 K (cal/mol K): 31.61
Atomization energy at 0 K (kcal/mol): -1772.503336994
Atomization energy at 298.15 K (kcal/mol): -1782.9193588851
Atomization enthalpy at 298.15 K (kcal/mol): -1792.995270898
Atomization free energy at 298.15 K (kcal/mol): -1651.131801232