Molecule SMILES: N=COC1COC1
Rotational constants A, B, C (GHz): 9.89141, 1.33616, 1.26059
Dipole moment mu (Debye): 3.1311
Isotropic polarizability alpha (Bohr^3): 56.58
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2769
Electronic spatial extent r2 (Bohr^2): 916.6208
Zero-point vibrational energy (Hartree): 0.113054
Internal energy at 0 K (Hartree): -361.677945
Internal energy at 298.15 K (Hartree): -361.670887
Enthalpy at 298.15 K (Hartree): -361.669942
Free energy at 298.15 K (Hartree): -361.711017
Heat capacity at 298.15 K (cal/mol K): 23.643
Atomization energy at 0 K (kcal/mol): -1302.662875843
Atomization energy at 298.15 K (kcal/mol): -1310.676165773
Atomization enthalpy at 298.15 K (kcal/mol): -1318.380721275
Atomization free energy at 298.15 K (kcal/mol): -1211.907504191