Molecule SMILES: N=C1OCC2C3OC2C13
Rotational constants A, B, C (GHz): 3.24826, 1.69363, 1.2735
Dipole moment mu (Debye): 3.0773
Isotropic polarizability alpha (Bohr^3): 70.17
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.0141
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 959.0803
Zero-point vibrational energy (Hartree): 0.126463
Internal energy at 0 K (Hartree): -437.82949
Internal energy at 298.15 K (Hartree): -437.822917
Enthalpy at 298.15 K (Hartree): -437.821973
Free energy at 298.15 K (Hartree): -437.860664
Heat capacity at 298.15 K (cal/mol K): 26.137
Atomization energy at 0 K (kcal/mol): -1590.0626253521
Atomization energy at 298.15 K (kcal/mol): -1600.158617653
Atomization enthalpy at 298.15 K (kcal/mol): -1609.048537656
Atomization free energy at 298.15 K (kcal/mol): -1479.862004808