Molecule SMILES: OCC12NC1C=CC2O
Rotational constants A, B, C (GHz): 2.70993, 1.57362, 1.21252
Dipole moment mu (Debye): 2.6156
Isotropic polarizability alpha (Bohr^3): 71.75
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0081
HOMO-LUMO gap (Hartree): 0.2368
Electronic spatial extent r2 (Bohr^2): 1047.3342
Zero-point vibrational energy (Hartree): 0.148837
Internal energy at 0 K (Hartree): -439.054333
Internal energy at 298.15 K (Hartree): -439.046235
Enthalpy at 298.15 K (Hartree): -439.045291
Free energy at 298.15 K (Hartree): -439.086913
Heat capacity at 298.15 K (cal/mol K): 31.577
Atomization energy at 0 K (kcal/mol): -1730.811011525
Atomization energy at 298.15 K (kcal/mol): -1741.727158089
Atomization enthalpy at 298.15 K (kcal/mol): -1751.803070102
Atomization free energy at 298.15 K (kcal/mol): -1608.121706863