Molecule SMILES: c1cn2c(n1)OCC2
Rotational constants A, B, C (GHz): 4.95547, 2.2207, 1.57017
Dipole moment mu (Debye): 4.9028
Isotropic polarizability alpha (Bohr^3): 62.18
HOMO energy (Hartree): -0.2027
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2429
Electronic spatial extent r2 (Bohr^2): 763.4547
Zero-point vibrational energy (Hartree): 0.111194
Internal energy at 0 K (Hartree): -378.751479
Internal energy at 298.15 K (Hartree): -378.745556
Enthalpy at 298.15 K (Hartree): -378.744612
Free energy at 298.15 K (Hartree): -378.781634
Heat capacity at 298.15 K (cal/mol K): 22.355
Atomization energy at 0 K (kcal/mol): -1433.02975312
Atomization energy at 298.15 K (kcal/mol): -1441.7558932741
Atomization enthalpy at 298.15 K (kcal/mol): -1449.460448776
Atomization free energy at 298.15 K (kcal/mol): -1337.950216949