Molecule SMILES: N=C1CC2OCCC2O1
Rotational constants A, B, C (GHz): 3.1493, 1.47586, 1.28085
Dipole moment mu (Debye): 3.1738
Isotropic polarizability alpha (Bohr^3): 72.34
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): 0.0276
HOMO-LUMO gap (Hartree): 0.2827
Electronic spatial extent r2 (Bohr^2): 1031.0469
Zero-point vibrational energy (Hartree): 0.150454
Internal energy at 0 K (Hartree): -439.118548
Internal energy at 298.15 K (Hartree): -439.111235
Enthalpy at 298.15 K (Hartree): -439.110291
Free energy at 298.15 K (Hartree): -439.1509
Heat capacity at 298.15 K (cal/mol K): 28.275
Atomization energy at 0 K (kcal/mol): -1771.10650196
Atomization energy at 298.15 K (kcal/mol): -1782.515243089
Atomization enthalpy at 298.15 K (kcal/mol): -1792.591155102
Atomization free energy at 298.15 K (kcal/mol): -1648.274125246