Molecule SMILES: Cn1nc2c(n1)CCC2
Rotational constants A, B, C (GHz): 4.58541, 1.24671, 1.01002
Dipole moment mu (Debye): 0.4091
Isotropic polarizability alpha (Bohr^3): 80.15
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2334
Electronic spatial extent r2 (Bohr^2): 1184.2649
Zero-point vibrational energy (Hartree): 0.151048
Internal energy at 0 K (Hartree): -398.148754
Internal energy at 298.15 K (Hartree): -398.141
Enthalpy at 298.15 K (Hartree): -398.140055
Free energy at 298.15 K (Hartree): -398.181515
Heat capacity at 298.15 K (cal/mol K): 28.766
Atomization energy at 0 K (kcal/mol): -1765.861781738
Atomization energy at 298.15 K (kcal/mol): -1776.9937913981
Atomization enthalpy at 298.15 K (kcal/mol): -1787.069075902
Atomization free energy at 298.15 K (kcal/mol): -1643.181889711