Molecule SMILES: COCC1OC(=N)C1O
Rotational constants A, B, C (GHz): 3.28489, 0.93878, 0.81387
Dipole moment mu (Debye): 1.5041
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.0112
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1437.6474
Zero-point vibrational energy (Hartree): 0.145663
Internal energy at 0 K (Hartree): -476.197649
Internal energy at 298.15 K (Hartree): -476.187972
Enthalpy at 298.15 K (Hartree): -476.187028
Free energy at 298.15 K (Hartree): -476.233181
Heat capacity at 298.15 K (cal/mol K): 33.581
Atomization energy at 0 K (kcal/mol): -1684.0672386061
Atomization energy at 298.15 K (kcal/mol): -1693.99192095
Atomization enthalpy at 298.15 K (kcal/mol): -1704.067832963
Atomization free energy at 298.15 K (kcal/mol): -1562.97431684