Molecule SMILES: c1nnnn1C2CC2
Rotational constants A, B, C (GHz): 6.40044, 1.47547, 1.32636
Dipole moment mu (Debye): 6.0818
Isotropic polarizability alpha (Bohr^3): 62.8
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2659
Electronic spatial extent r2 (Bohr^2): 901.3742
Zero-point vibrational energy (Hartree): 0.108988
Internal energy at 0 K (Hartree): -374.863311
Internal energy at 298.15 K (Hartree): -374.85685
Enthalpy at 298.15 K (Hartree): -374.855906
Free energy at 298.15 K (Hartree): -374.895059
Heat capacity at 298.15 K (cal/mol K): 23.439
Atomization energy at 0 K (kcal/mol): -1342.330229769
Atomization energy at 298.15 K (kcal/mol): -1350.718142572
Atomization enthalpy at 298.15 K (kcal/mol): -1358.422698074
Atomization free energy at 298.15 K (kcal/mol): -1247.890125269