Molecule SMILES: c1ncn(n1)C2CCC2
Rotational constants A, B, C (GHz): 5.00031, 1.01585, 0.97487
Dipole moment mu (Debye): 3.4927
Isotropic polarizability alpha (Bohr^3): 77.29
HOMO energy (Hartree): -0.257
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2658
Electronic spatial extent r2 (Bohr^2): 1251.6045
Zero-point vibrational energy (Hartree): 0.151228
Internal energy at 0 K (Hartree): -398.143329
Internal energy at 298.15 K (Hartree): -398.135868
Enthalpy at 298.15 K (Hartree): -398.134924
Free energy at 298.15 K (Hartree): -398.176582
Heat capacity at 298.15 K (cal/mol K): 27.839
Atomization energy at 0 K (kcal/mol): -1762.457545413
Atomization energy at 298.15 K (kcal/mol): -1773.7734152101
Atomization enthalpy at 298.15 K (kcal/mol): -1783.849327223
Atomization free energy at 298.15 K (kcal/mol): -1640.086387814