Molecule SMILES: CC1OCC(=N)OC1C
Rotational constants A, B, C (GHz): 2.83515, 1.38212, 1.0778
Dipole moment mu (Debye): 3.1291
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1176.9307
Zero-point vibrational energy (Hartree): 0.170978
Internal energy at 0 K (Hartree): -440.303076
Internal energy at 298.15 K (Hartree): -440.294145
Enthalpy at 298.15 K (Hartree): -440.293201
Free energy at 298.15 K (Hartree): -440.336587
Heat capacity at 298.15 K (cal/mol K): 33.875
Atomization energy at 0 K (kcal/mol): -1886.556862798
Atomization energy at 298.15 K (kcal/mol): -1898.7273998531
Atomization enthalpy at 298.15 K (kcal/mol): -1909.989303876
Atomization free energy at 298.15 K (kcal/mol): -1751.0808072431