Molecule SMILES: CN=C1OCC2OC12C
Rotational constants A, B, C (GHz): 2.66175, 1.54164, 1.09609
Dipole moment mu (Debye): 2.6734
Isotropic polarizability alpha (Bohr^3): 75.44
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0119
HOMO-LUMO gap (Hartree): 0.26
Electronic spatial extent r2 (Bohr^2): 1136.3168
Zero-point vibrational energy (Hartree): 0.146621
Internal energy at 0 K (Hartree): -439.085541
Internal energy at 298.15 K (Hartree): -439.076775
Enthalpy at 298.15 K (Hartree): -439.075831
Free energy at 298.15 K (Hartree): -439.119108
Heat capacity at 298.15 K (cal/mol K): 31.974
Atomization energy at 0 K (kcal/mol): -1750.394312397
Atomization energy at 298.15 K (kcal/mol): -1760.891282949
Atomization enthalpy at 298.15 K (kcal/mol): -1770.967194962
Atomization free energy at 298.15 K (kcal/mol): -1628.324359118