Molecule SMILES: C1C2C3C1C1=CCN3C21
Rotational constants A, B, C (GHz): 3.82148, 1.99299, 1.68505
Dipole moment mu (Debye): 0.9379
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2004
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1643
Electronic spatial extent r2 (Bohr^2): 841.1612
Zero-point vibrational energy (Hartree): 0.150469
Internal energy at 0 K (Hartree): -364.688768
Internal energy at 298.15 K (Hartree): -364.682889
Enthalpy at 298.15 K (Hartree): -364.681945
Free energy at 298.15 K (Hartree): -364.718423
Heat capacity at 298.15 K (cal/mol K): 26.204
Atomization energy at 0 K (kcal/mol): -1774.767389466
Atomization energy at 298.15 K (kcal/mol): -1787.0772335191
Atomization enthalpy at 298.15 K (kcal/mol): -1797.153145532
Atomization free energy at 298.15 K (kcal/mol): -1650.754668323