Molecule SMILES: COCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 3.6105, 1.11928, 1.05034
Dipole moment mu (Debye): 1.2388
Isotropic polarizability alpha (Bohr^3): 72.44
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0051
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1213.4895
Zero-point vibrational energy (Hartree): 0.147816
Internal energy at 0 K (Hartree): -439.065274
Internal energy at 298.15 K (Hartree): -439.056953
Enthalpy at 298.15 K (Hartree): -439.056009
Free energy at 298.15 K (Hartree): -439.099276
Heat capacity at 298.15 K (cal/mol K): 30.45
Atomization energy at 0 K (kcal/mol): -1737.676587494
Atomization energy at 298.15 K (kcal/mol): -1748.4527995511
Atomization enthalpy at 298.15 K (kcal/mol): -1758.528711564
Atomization free energy at 298.15 K (kcal/mol): -1615.87960063