Molecule SMILES: c1nc(nn1C2CC2)O
Rotational constants A, B, C (GHz): 4.96847, 1.05555, 0.91564
Dipole moment mu (Debye): 3.1362
Isotropic polarizability alpha (Bohr^3): 70.7
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0093
HOMO-LUMO gap (Hartree): 0.2405
Electronic spatial extent r2 (Bohr^2): 1240.5589
Zero-point vibrational energy (Hartree): 0.126541
Internal energy at 0 K (Hartree): -434.077163
Internal energy at 298.15 K (Hartree): -434.069603
Enthalpy at 298.15 K (Hartree): -434.068659
Free energy at 298.15 K (Hartree): -434.109915
Heat capacity at 298.15 K (cal/mol K): 28.412
Atomization energy at 0 K (kcal/mol): -1584.60455207
Atomization energy at 298.15 K (kcal/mol): -1594.080565479
Atomization enthalpy at 298.15 K (kcal/mol): -1602.970485482
Atomization free energy at 298.15 K (kcal/mol): -1475.033950562