Molecule SMILES: c1cnn2c1OCC=C2
Rotational constants A, B, C (GHz): 3.82225, 1.7131, 1.20562
Dipole moment mu (Debye): 2.3258
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2164
LUMO energy (Hartree): -0.0187
HOMO-LUMO gap (Hartree): 0.1977
Electronic spatial extent r2 (Bohr^2): 961.7216
Zero-point vibrational energy (Hartree): 0.116229
Internal energy at 0 K (Hartree): -416.827299
Internal energy at 298.15 K (Hartree): -416.82081
Enthalpy at 298.15 K (Hartree): -416.819866
Free energy at 298.15 K (Hartree): -416.858256
Heat capacity at 298.15 K (cal/mol K): 25.465
Atomization energy at 0 K (kcal/mol): -1576.759434552
Atomization energy at 298.15 K (kcal/mol): -1586.019584865
Atomization enthalpy at 298.15 K (kcal/mol): -1594.316508863
Atomization free energy at 298.15 K (kcal/mol): -1473.0560421941