Molecule SMILES: OC1C2C3OC(=N)C2C13
Rotational constants A, B, C (GHz): 5.28818, 1.2329, 1.13803
Dipole moment mu (Debye): 3.2104
Isotropic polarizability alpha (Bohr^3): 70.19
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2776
Electronic spatial extent r2 (Bohr^2): 1050.1688
Zero-point vibrational energy (Hartree): 0.126266
Internal energy at 0 K (Hartree): -437.847795
Internal energy at 298.15 K (Hartree): -437.841064
Enthalpy at 298.15 K (Hartree): -437.840119
Free energy at 298.15 K (Hartree): -437.87875
Heat capacity at 298.15 K (cal/mol K): 27.225
Atomization energy at 0 K (kcal/mol): -1601.5491775971
Atomization energy at 298.15 K (kcal/mol): -1611.5460234761
Atomization enthalpy at 298.15 K (kcal/mol): -1620.43531597
Atomization free energy at 298.15 K (kcal/mol): -1491.211132582