Molecule SMILES: CCn1ccnc1C
Rotational constants A, B, C (GHz): 3.16065, 1.91649, 1.31994
Dipole moment mu (Debye): 3.8212
Isotropic polarizability alpha (Bohr^3): 73.85
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 967.1907
Zero-point vibrational energy (Hartree): 0.154956
Internal energy at 0 K (Hartree): -344.035469
Internal energy at 298.15 K (Hartree): -344.027302
Enthalpy at 298.15 K (Hartree): -344.026358
Free energy at 298.15 K (Hartree): -344.068408
Heat capacity at 298.15 K (cal/mol K): 29.636
Atomization energy at 0 K (kcal/mol): -1747.226646965
Atomization energy at 298.15 K (kcal/mol): -1758.0994954081
Atomization enthalpy at 298.15 K (kcal/mol): -1768.17603493
Atomization free energy at 298.15 K (kcal/mol): -1627.408195978