Molecule SMILES: OCCC1COC1=N
Rotational constants A, B, C (GHz): 4.07346, 1.17332, 0.9709
Dipole moment mu (Debye): 2.1888
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1172.2648
Zero-point vibrational energy (Hartree): 0.1423
Internal energy at 0 K (Hartree): -400.990452
Internal energy at 298.15 K (Hartree): -400.982161
Enthalpy at 298.15 K (Hartree): -400.981216
Free energy at 298.15 K (Hartree): -401.023841
Heat capacity at 298.15 K (cal/mol K): 29.487
Atomization energy at 0 K (kcal/mol): -1594.5731600441
Atomization energy at 298.15 K (kcal/mol): -1604.479017118
Atomization enthalpy at 298.15 K (kcal/mol): -1613.961933126
Atomization free energy at 298.15 K (kcal/mol): -1481.518628568