Molecule SMILES: OCC12C3CC1N=CN23
Rotational constants A, B, C (GHz): 2.96265, 1.6, 1.42943
Dipole moment mu (Debye): 2.3257
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0097
HOMO-LUMO gap (Hartree): 0.2382
Electronic spatial extent r2 (Bohr^2): 965.658
Zero-point vibrational energy (Hartree): 0.137716
Internal energy at 0 K (Hartree): -417.957568
Internal energy at 298.15 K (Hartree): -417.950301
Enthalpy at 298.15 K (Hartree): -417.949357
Free energy at 298.15 K (Hartree): -417.989547
Heat capacity at 298.15 K (cal/mol K): 28.386
Atomization energy at 0 K (kcal/mol): -1658.161784559
Atomization energy at 298.15 K (kcal/mol): -1668.7108383581
Atomization enthalpy at 298.15 K (kcal/mol): -1678.193754366
Atomization free energy at 298.15 K (kcal/mol): -1541.7287446271