Molecule SMILES: N=C1OCCOCC1=O
Rotational constants A, B, C (GHz): 2.32737, 1.76758, 1.16728
Dipole moment mu (Debye): 3.9109
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2586
LUMO energy (Hartree): -0.064
HOMO-LUMO gap (Hartree): 0.1946
Electronic spatial extent r2 (Bohr^2): 1040.4515
Zero-point vibrational energy (Hartree): 0.124475
Internal energy at 0 K (Hartree): -475.014963
Internal energy at 298.15 K (Hartree): -475.006834
Enthalpy at 298.15 K (Hartree): -475.00589
Free energy at 298.15 K (Hartree): -475.048667
Heat capacity at 298.15 K (cal/mol K): 29.306
Atomization energy at 0 K (kcal/mol): -1569.7727493461
Atomization energy at 298.15 K (kcal/mol): -1578.8917101341
Atomization enthalpy at 298.15 K (kcal/mol): -1587.7816301371
Atomization free energy at 298.15 K (kcal/mol): -1460.9037029