Molecule SMILES: c1cnc([nH]1)CN2CC2
Rotational constants A, B, C (GHz): 5.03776, 0.95494, 0.88926
Dipole moment mu (Debye): 2.9903
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2131
LUMO energy (Hartree): 0.037
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1331.1674
Zero-point vibrational energy (Hartree): 0.150283
Internal energy at 0 K (Hartree): -398.135412
Internal energy at 298.15 K (Hartree): -398.127554
Enthalpy at 298.15 K (Hartree): -398.12661
Free energy at 298.15 K (Hartree): -398.168714
Heat capacity at 298.15 K (cal/mol K): 29.475
Atomization energy at 0 K (kcal/mol): -1757.48955666
Atomization energy at 298.15 K (kcal/mol): -1768.556305384
Atomization enthalpy at 298.15 K (kcal/mol): -1778.632217397
Atomization free energy at 298.15 K (kcal/mol): -1635.1491470021