Molecule SMILES: OCC12CN=C3CC1N23
Rotational constants A, B, C (GHz): 3.63152, 1.49237, 1.23923
Dipole moment mu (Debye): 2.4874
Isotropic polarizability alpha (Bohr^3): 72.6
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): -0.0481
HOMO-LUMO gap (Hartree): 0.1918
Electronic spatial extent r2 (Bohr^2): 1007.6963
Zero-point vibrational energy (Hartree): 0.136855
Internal energy at 0 K (Hartree): -417.896845
Internal energy at 298.15 K (Hartree): -417.889556
Enthalpy at 298.15 K (Hartree): -417.888612
Free energy at 298.15 K (Hartree): -417.928551
Heat capacity at 298.15 K (cal/mol K): 28.801
Atomization energy at 0 K (kcal/mol): -1620.057555552
Atomization energy at 298.15 K (kcal/mol): -1630.5928041531
Atomization enthalpy at 298.15 K (kcal/mol): -1640.075720161
Atomization free energy at 298.15 K (kcal/mol): -1503.453205663