Molecule SMILES: OCC1C(O)C1OC=N
Rotational constants A, B, C (GHz): 2.56771, 1.07527, 0.93998
Dipole moment mu (Debye): 3.3622
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2561
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2601
Electronic spatial extent r2 (Bohr^2): 1304.4083
Zero-point vibrational energy (Hartree): 0.146262
Internal energy at 0 K (Hartree): -476.180788
Internal energy at 298.15 K (Hartree): -476.171252
Enthalpy at 298.15 K (Hartree): -476.170308
Free energy at 298.15 K (Hartree): -476.216123
Heat capacity at 298.15 K (cal/mol K): 34.012
Atomization energy at 0 K (kcal/mol): -1673.4868093571
Atomization energy at 298.15 K (kcal/mol): -1683.49997047
Atomization enthalpy at 298.15 K (kcal/mol): -1693.575882483
Atomization free energy at 298.15 K (kcal/mol): -1552.270268318