Molecule SMILES: OCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 5.57984, 1.50373, 1.3047
Dipole moment mu (Debye): 2.9874
Isotropic polarizability alpha (Bohr^3): 61.22
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 921.8053
Zero-point vibrational energy (Hartree): 0.119573
Internal energy at 0 K (Hartree): -399.790481
Internal energy at 298.15 K (Hartree): -399.783505
Enthalpy at 298.15 K (Hartree): -399.782561
Free energy at 298.15 K (Hartree): -399.821891
Heat capacity at 298.15 K (cal/mol K): 25.998
Atomization energy at 0 K (kcal/mol): -1469.432177719
Atomization energy at 298.15 K (kcal/mol): -1478.38610364
Atomization enthalpy at 298.15 K (kcal/mol): -1486.683655147
Atomization free energy at 298.15 K (kcal/mol): -1368.506767704