Molecule SMILES: N=C1OCC=CC2OC12
Rotational constants A, B, C (GHz): 2.53909, 1.84045, 1.30851
Dipole moment mu (Debye): 2.8891
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0291
HOMO-LUMO gap (Hartree): 0.2232
Electronic spatial extent r2 (Bohr^2): 974.207
Zero-point vibrational energy (Hartree): 0.126063
Internal energy at 0 K (Hartree): -437.866616
Internal energy at 298.15 K (Hartree): -437.859421
Enthalpy at 298.15 K (Hartree): -437.858477
Free energy at 298.15 K (Hartree): -437.898288
Heat capacity at 298.15 K (cal/mol K): 28.057
Atomization energy at 0 K (kcal/mol): -1613.3595244861
Atomization energy at 298.15 K (kcal/mol): -1623.0652061891
Atomization enthalpy at 298.15 K (kcal/mol): -1631.955126192
Atomization free energy at 298.15 K (kcal/mol): -1503.471403424