Molecule SMILES: Cn1c(ncn1)C2CC2
Rotational constants A, B, C (GHz): 3.13676, 1.34414, 1.02261
Dipole moment mu (Debye): 3.2867
Isotropic polarizability alpha (Bohr^3): 78.98
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2514
Electronic spatial extent r2 (Bohr^2): 1179.8096
Zero-point vibrational energy (Hartree): 0.149894
Internal energy at 0 K (Hartree): -398.148783
Internal energy at 298.15 K (Hartree): -398.14045
Enthalpy at 298.15 K (Hartree): -398.139506
Free energy at 298.15 K (Hartree): -398.183089
Heat capacity at 298.15 K (cal/mol K): 29.908
Atomization energy at 0 K (kcal/mol): -1765.879979499
Atomization energy at 298.15 K (kcal/mol): -1776.648661448
Atomization enthalpy at 298.15 K (kcal/mol): -1786.724573461
Atomization free energy at 298.15 K (kcal/mol): -1644.169588877