Molecule SMILES: CC(=N)OC1CC2OC12
Rotational constants A, B, C (GHz): 4.07536, 1.02555, 0.91051
Dipole moment mu (Debye): 1.2691
Isotropic polarizability alpha (Bohr^3): 73.21
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1305.3823
Zero-point vibrational energy (Hartree): 0.146394
Internal energy at 0 K (Hartree): -439.051374
Internal energy at 298.15 K (Hartree): -439.04274
Enthalpy at 298.15 K (Hartree): -439.041796
Free energy at 298.15 K (Hartree): -439.085596
Heat capacity at 298.15 K (cal/mol K): 31.536
Atomization energy at 0 K (kcal/mol): -1728.9542123941
Atomization energy at 298.15 K (kcal/mol): -1739.534014134
Atomization enthalpy at 298.15 K (kcal/mol): -1749.609926147
Atomization free energy at 298.15 K (kcal/mol): -1607.29527751