Molecule SMILES: OCC12C=CC3CN1C23
Rotational constants A, B, C (GHz): 3.4252, 1.4746, 1.28411
Dipole moment mu (Debye): 2.4597
Isotropic polarizability alpha (Bohr^3): 75.67
HOMO energy (Hartree): -0.2324
LUMO energy (Hartree): 0
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1020.7408
Zero-point vibrational energy (Hartree): 0.14933
Internal energy at 0 K (Hartree): -401.89502
Internal energy at 298.15 K (Hartree): -401.88774
Enthalpy at 298.15 K (Hartree): -401.886796
Free energy at 298.15 K (Hartree): -401.926818
Heat capacity at 298.15 K (cal/mol K): 29.334
Atomization energy at 0 K (kcal/mol): -1767.5165229711
Atomization energy at 298.15 K (kcal/mol): -1778.946599406
Atomization enthalpy at 298.15 K (kcal/mol): -1789.022511419
Atomization free energy at 298.15 K (kcal/mol): -1644.5925299431