Molecule SMILES: CC(O)C1OCC(=N)O1
Rotational constants A, B, C (GHz): 2.86216, 1.28625, 1.16254
Dipole moment mu (Debye): 2.4525
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1138.018
Zero-point vibrational energy (Hartree): 0.147167
Internal energy at 0 K (Hartree): -476.23688
Internal energy at 298.15 K (Hartree): -476.228068
Enthalpy at 298.15 K (Hartree): -476.227124
Free energy at 298.15 K (Hartree): -476.270663
Heat capacity at 298.15 K (cal/mol K): 32.555
Atomization energy at 0 K (kcal/mol): -1708.6850441851
Atomization energy at 298.15 K (kcal/mol): -1719.152521814
Atomization enthalpy at 298.15 K (kcal/mol): -1729.228433827
Atomization free energy at 298.15 K (kcal/mol): -1586.4946091781