Molecule SMILES: CN=C1OCC2OC12
Rotational constants A, B, C (GHz): 4.90065, 1.64439, 1.34979
Dipole moment mu (Debye): 2.8281
Isotropic polarizability alpha (Bohr^3): 64.59
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 907.4719
Zero-point vibrational energy (Hartree): 0.119141
Internal energy at 0 K (Hartree): -399.786037
Internal energy at 298.15 K (Hartree): -399.778922
Enthalpy at 298.15 K (Hartree): -399.777978
Free energy at 298.15 K (Hartree): -399.817729
Heat capacity at 298.15 K (cal/mol K): 25.767
Atomization energy at 0 K (kcal/mol): -1466.6435277231
Atomization energy at 298.15 K (kcal/mol): -1475.510229893
Atomization enthalpy at 298.15 K (kcal/mol): -1483.8077814
Atomization free energy at 298.15 K (kcal/mol): -1365.895075246