Molecule SMILES: OC1CN=C2OCCC12
Rotational constants A, B, C (GHz): 2.90953, 1.62406, 1.21888
Dipole moment mu (Debye): 2.9063
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0227
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1032.3941
Zero-point vibrational energy (Hartree): 0.150602
Internal energy at 0 K (Hartree): -439.104016
Internal energy at 298.15 K (Hartree): -439.096663
Enthalpy at 298.15 K (Hartree): -439.095719
Free energy at 298.15 K (Hartree): -439.135743
Heat capacity at 298.15 K (cal/mol K): 29.027
Atomization energy at 0 K (kcal/mol): -1761.987541172
Atomization energy at 298.15 K (kcal/mol): -1773.371181941
Atomization enthalpy at 298.15 K (kcal/mol): -1783.447093954
Atomization free energy at 298.15 K (kcal/mol): -1638.762971333