Molecule SMILES: CN=C1OCC2COC12
Rotational constants A, B, C (GHz): 3.42873, 1.32239, 1.07479
Dipole moment mu (Debye): 3.5879
Isotropic polarizability alpha (Bohr^3): 75
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2512
Electronic spatial extent r2 (Bohr^2): 1152.3476
Zero-point vibrational energy (Hartree): 0.148618
Internal energy at 0 K (Hartree): -439.073028
Internal energy at 298.15 K (Hartree): -439.064846
Enthalpy at 298.15 K (Hartree): -439.063902
Free energy at 298.15 K (Hartree): -439.106551
Heat capacity at 298.15 K (cal/mol K): 29.588
Atomization energy at 0 K (kcal/mol): -1742.5422922801
Atomization energy at 298.15 K (kcal/mol): -1753.405728088
Atomization enthalpy at 298.15 K (kcal/mol): -1763.481640101
Atomization free energy at 298.15 K (kcal/mol): -1620.444728605