Molecule SMILES: c1nncn1C2CCC2
Rotational constants A, B, C (GHz): 5.00158, 0.99648, 0.95721
Dipole moment mu (Debye): 6.2623
Isotropic polarizability alpha (Bohr^3): 76.68
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1263.6678
Zero-point vibrational energy (Hartree): 0.150669
Internal energy at 0 K (Hartree): -398.131635
Internal energy at 298.15 K (Hartree): -398.124129
Enthalpy at 298.15 K (Hartree): -398.123185
Free energy at 298.15 K (Hartree): -398.164639
Heat capacity at 298.15 K (cal/mol K): 28.173
Atomization energy at 0 K (kcal/mol): -1755.1194551671
Atomization energy at 298.15 K (kcal/mol): -1766.407087059
Atomization enthalpy at 298.15 K (kcal/mol): -1776.482999072
Atomization free energy at 298.15 K (kcal/mol): -1632.5920478271