Molecule SMILES: OCC1OC1COC=N
Rotational constants A, B, C (GHz): 4.16547, 0.70865, 0.68054
Dipole moment mu (Debye): 2.4681
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.2639
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.283
Electronic spatial extent r2 (Bohr^2): 1657.169
Zero-point vibrational energy (Hartree): 0.145754
Internal energy at 0 K (Hartree): -476.180681
Internal energy at 298.15 K (Hartree): -476.170934
Enthalpy at 298.15 K (Hartree): -476.16999
Free energy at 298.15 K (Hartree): -476.217065
Heat capacity at 298.15 K (cal/mol K): 33.615
Atomization energy at 0 K (kcal/mol): -1673.4196658941
Atomization energy at 298.15 K (kcal/mol): -1683.300422608
Atomization enthalpy at 298.15 K (kcal/mol): -1693.376334621
Atomization free energy at 298.15 K (kcal/mol): -1552.861381796