Molecule SMILES: OCCC1(O)COC1=N
Rotational constants A, B, C (GHz): 2.61622, 1.06374, 0.98186
Dipole moment mu (Debye): 1.0764
Isotropic polarizability alpha (Bohr^3): 69.13
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.0088
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1285.1254
Zero-point vibrational energy (Hartree): 0.145728
Internal energy at 0 K (Hartree): -476.206172
Internal energy at 298.15 K (Hartree): -476.196374
Enthalpy at 298.15 K (Hartree): -476.19543
Free energy at 298.15 K (Hartree): -476.241421
Heat capacity at 298.15 K (cal/mol K): 34.595
Atomization energy at 0 K (kcal/mol): -1689.4154978131
Atomization energy at 298.15 K (kcal/mol): -1699.264251568
Atomization enthalpy at 298.15 K (kcal/mol): -1709.340163581
Atomization free energy at 298.15 K (kcal/mol): -1568.144991