Molecule SMILES: CCc1ccncc1C
Rotational constants A, B, C (GHz): 2.56511, 1.42264, 0.99453
Dipole moment mu (Debye): 2.7722
Isotropic polarizability alpha (Bohr^3): 88.47
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0165
HOMO-LUMO gap (Hartree): 0.2283
Electronic spatial extent r2 (Bohr^2): 1239.5958
Zero-point vibrational energy (Hartree): 0.1725
Internal energy at 0 K (Hartree): -366.087104
Internal energy at 298.15 K (Hartree): -366.07836
Enthalpy at 298.15 K (Hartree): -366.077416
Free energy at 298.15 K (Hartree): -366.120676
Heat capacity at 298.15 K (cal/mol K): 32.798
Atomization energy at 0 K (kcal/mol): -2024.3841945761
Atomization energy at 298.15 K (kcal/mol): -2036.673330832
Atomization enthalpy at 298.15 K (kcal/mol): -2047.935234855
Atomization free energy at 298.15 K (kcal/mol): -1889.4584644141