Molecule SMILES: c1c([nH]nn1)C2CC2
Rotational constants A, B, C (GHz): 6.24069, 1.3793, 1.24028
Dipole moment mu (Debye): 5.0873
Isotropic polarizability alpha (Bohr^3): 67.38
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 961.2041
Zero-point vibrational energy (Hartree): 0.121358
Internal energy at 0 K (Hartree): -358.829778
Internal energy at 298.15 K (Hartree): -358.823047
Enthalpy at 298.15 K (Hartree): -358.822103
Free energy at 298.15 K (Hartree): -358.862333
Heat capacity at 298.15 K (cal/mol K): 24.795
Atomization energy at 0 K (kcal/mol): -1469.892141816
Atomization energy at 298.15 K (kcal/mol): -1478.999807442
Atomization enthalpy at 298.15 K (kcal/mol): -1487.297358949
Atomization free energy at 298.15 K (kcal/mol): -1369.581063112