Molecule SMILES: OCCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 5.39884, 0.84854, 0.78325
Dipole moment mu (Debye): 1.0393
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0221
HOMO-LUMO gap (Hartree): 0.2616
Electronic spatial extent r2 (Bohr^2): 1453.6309
Zero-point vibrational energy (Hartree): 0.147822
Internal energy at 0 K (Hartree): -439.079079
Internal energy at 298.15 K (Hartree): -439.070628
Enthalpy at 298.15 K (Hartree): -439.069684
Free energy at 298.15 K (Hartree): -439.113061
Heat capacity at 298.15 K (cal/mol K): 31.102
Atomization energy at 0 K (kcal/mol): -1746.339349239
Atomization energy at 298.15 K (kcal/mol): -1757.0339851261
Atomization enthalpy at 298.15 K (kcal/mol): -1767.109897139
Atomization free energy at 298.15 K (kcal/mol): -1624.5298121951