Molecule SMILES: c1c(n[nH]c1N)C2CC2
Rotational constants A, B, C (GHz): 4.36997, 0.99694, 0.86891
Dipole moment mu (Debye): 3.0718
Isotropic polarizability alpha (Bohr^3): 80.18
HOMO energy (Hartree): -0.2011
LUMO energy (Hartree): 0.0413
HOMO-LUMO gap (Hartree): 0.2423
Electronic spatial extent r2 (Bohr^2): 1343.5512
Zero-point vibrational energy (Hartree): 0.149901
Internal energy at 0 K (Hartree): -398.136097
Internal energy at 298.15 K (Hartree): -398.127656
Enthalpy at 298.15 K (Hartree): -398.126712
Free energy at 298.15 K (Hartree): -398.169448
Heat capacity at 298.15 K (cal/mol K): 32.014
Atomization energy at 0 K (kcal/mol): -1757.919400325
Atomization energy at 298.15 K (kcal/mol): -1768.620311302
Atomization enthalpy at 298.15 K (kcal/mol): -1778.696223315
Atomization free energy at 298.15 K (kcal/mol): -1635.609738608