Molecule SMILES: OC12COC1C2OC=N
Rotational constants A, B, C (GHz): 3.52672, 1.12976, 1.00222
Dipole moment mu (Debye): 2.3778
Isotropic polarizability alpha (Bohr^3): 67.05
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0233
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1185.3199
Zero-point vibrational energy (Hartree): 0.12259
Internal energy at 0 K (Hartree): -474.951872
Internal energy at 298.15 K (Hartree): -474.943394
Enthalpy at 298.15 K (Hartree): -474.94245
Free energy at 298.15 K (Hartree): -474.98549
Heat capacity at 298.15 K (cal/mol K): 30.794
Atomization energy at 0 K (kcal/mol): -1530.1825790271
Atomization energy at 298.15 K (kcal/mol): -1539.082539174
Atomization enthalpy at 298.15 K (kcal/mol): -1547.972459177
Atomization free energy at 298.15 K (kcal/mol): -1421.2595668071