Molecule SMILES: N=C1OC2COC(C2)O1
Rotational constants A, B, C (GHz): 3.15601, 1.69345, 1.48372
Dipole moment mu (Debye): 4.3085
Isotropic polarizability alpha (Bohr^3): 65.14
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2983
Electronic spatial extent r2 (Bohr^2): 913.1023
Zero-point vibrational energy (Hartree): 0.127187
Internal energy at 0 K (Hartree): -475.045313
Internal energy at 298.15 K (Hartree): -475.038662
Enthalpy at 298.15 K (Hartree): -475.037717
Free energy at 298.15 K (Hartree): -475.07672
Heat capacity at 298.15 K (cal/mol K): 26.274
Atomization energy at 0 K (kcal/mol): -1588.8176474961
Atomization energy at 298.15 K (kcal/mol): -1598.864066586
Atomization enthalpy at 298.15 K (kcal/mol): -1607.75335908
Atomization free energy at 298.15 K (kcal/mol): -1478.507212877