Molecule SMILES: CCC1OC(=N)C1OC
Rotational constants A, B, C (GHz): 2.42975, 1.23077, 0.9006
Dipole moment mu (Debye): 1.7629
Isotropic polarizability alpha (Bohr^3): 77.71
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1356.7712
Zero-point vibrational energy (Hartree): 0.169467
Internal energy at 0 K (Hartree): -440.277792
Internal energy at 298.15 K (Hartree): -440.267999
Enthalpy at 298.15 K (Hartree): -440.267055
Free energy at 298.15 K (Hartree): -440.312997
Heat capacity at 298.15 K (cal/mol K): 34.853
Atomization energy at 0 K (kcal/mol): -1870.690925242
Atomization energy at 298.15 K (kcal/mol): -1882.320549539
Atomization enthalpy at 298.15 K (kcal/mol): -1893.5824535621
Atomization free energy at 298.15 K (kcal/mol): -1736.277869933