Molecule SMILES: OC1=CC=C(N1)C1CN1
Rotational constants A, B, C (GHz): 4.66205, 0.98143, 0.85022
Dipole moment mu (Debye): 2.5383
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.1842
LUMO energy (Hartree): 0.0486
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1322.9773
Zero-point vibrational energy (Hartree): 0.137608
Internal energy at 0 K (Hartree): -418.008187
Internal energy at 298.15 K (Hartree): -417.999871
Enthalpy at 298.15 K (Hartree): -417.998927
Free energy at 298.15 K (Hartree): -418.041976
Heat capacity at 298.15 K (cal/mol K): 31.17
Atomization energy at 0 K (kcal/mol): -1689.9256626301
Atomization energy at 298.15 K (kcal/mol): -1699.816459488
Atomization enthalpy at 298.15 K (kcal/mol): -1709.299375496
Atomization free energy at 298.15 K (kcal/mol): -1574.6284139881