Molecule SMILES: CCOc1cocn1
Rotational constants A, B, C (GHz): 7.57298, 1.15943, 1.01827
Dipole moment mu (Debye): 0.2756
Isotropic polarizability alpha (Bohr^3): 63.63
HOMO energy (Hartree): -0.2146
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2191
Electronic spatial extent r2 (Bohr^2): 1118.0613
Zero-point vibrational energy (Hartree): 0.119255
Internal energy at 0 K (Hartree): -399.823255
Internal energy at 298.15 K (Hartree): -399.815775
Enthalpy at 298.15 K (Hartree): -399.81483
Free energy at 298.15 K (Hartree): -399.856007
Heat capacity at 298.15 K (cal/mol K): 26.384
Atomization energy at 0 K (kcal/mol): -1489.9981576851
Atomization energy at 298.15 K (kcal/mol): -1498.63581907
Atomization enthalpy at 298.15 K (kcal/mol): -1506.932743068
Atomization free energy at 298.15 K (kcal/mol): -1389.914864748