Molecule SMILES: CNc1ccn2c1CC2
Rotational constants A, B, C (GHz): 3.75335, 1.21161, 0.9356
Dipole moment mu (Debye): 1.4502
Isotropic polarizability alpha (Bohr^3): 86.13
HOMO energy (Hartree): -0.1636
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2159
Electronic spatial extent r2 (Bohr^2): 1267.8845
Zero-point vibrational energy (Hartree): 0.161348
Internal energy at 0 K (Hartree): -382.057252
Internal energy at 298.15 K (Hartree): -382.048826
Enthalpy at 298.15 K (Hartree): -382.047881
Free energy at 298.15 K (Hartree): -382.090841
Heat capacity at 298.15 K (cal/mol K): 31.524
Atomization energy at 0 K (kcal/mol): -1857.047624564
Atomization energy at 298.15 K (kcal/mol): -1868.6471284291
Atomization enthalpy at 298.15 K (kcal/mol): -1879.315408938
Atomization free energy at 298.15 K (kcal/mol): -1728.5099360221