Molecule SMILES: C1C2CN1C1=C2C=CN1
Rotational constants A, B, C (GHz): 4.10399, 1.61652, 1.38988
Dipole moment mu (Debye): 0.3904
Isotropic polarizability alpha (Bohr^3): 78.55
HOMO energy (Hartree): -0.1805
LUMO energy (Hartree): 0.047
HOMO-LUMO gap (Hartree): 0.2275
Electronic spatial extent r2 (Bohr^2): 938.093
Zero-point vibrational energy (Hartree): 0.140327
Internal energy at 0 K (Hartree): -380.821927
Internal energy at 298.15 K (Hartree): -380.815536
Enthalpy at 298.15 K (Hartree): -380.814592
Free energy at 298.15 K (Hartree): -380.852993
Heat capacity at 298.15 K (cal/mol K): 26.523
Atomization energy at 0 K (kcal/mol): -1709.7216890531
Atomization energy at 298.15 K (kcal/mol): -1720.8210682451
Atomization enthalpy at 298.15 K (kcal/mol): -1730.303984253
Atomization free energy at 298.15 K (kcal/mol): -1592.9717570761