Molecule SMILES: N=C1OCC2(COC2)O1
Rotational constants A, B, C (GHz): 4.17643, 1.17238, 1.07203
Dipole moment mu (Debye): 3.2099
Isotropic polarizability alpha (Bohr^3): 66.07
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3024
Electronic spatial extent r2 (Bohr^2): 1119.9525
Zero-point vibrational energy (Hartree): 0.125039
Internal energy at 0 K (Hartree): -475.015553
Internal energy at 298.15 K (Hartree): -475.007977
Enthalpy at 298.15 K (Hartree): -475.007033
Free energy at 298.15 K (Hartree): -475.04855
Heat capacity at 298.15 K (cal/mol K): 27.756
Atomization energy at 0 K (kcal/mol): -1570.1429796561
Atomization energy at 298.15 K (kcal/mol): -1579.608952921
Atomization enthalpy at 298.15 K (kcal/mol): -1588.498872924
Atomization free energy at 298.15 K (kcal/mol): -1460.830284347