Molecule SMILES: CC(O)C1CCOC=N1
Rotational constants A, B, C (GHz): 3.3069, 1.10791, 1.01618
Dipole moment mu (Debye): 2.1611
Isotropic polarizability alpha (Bohr^3): 76.26
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2649
Electronic spatial extent r2 (Bohr^2): 1256.5628
Zero-point vibrational energy (Hartree): 0.172139
Internal energy at 0 K (Hartree): -440.304574
Internal energy at 298.15 K (Hartree): -440.295833
Enthalpy at 298.15 K (Hartree): -440.294889
Free energy at 298.15 K (Hartree): -440.338038
Heat capacity at 298.15 K (cal/mol K): 33.218
Atomization energy at 0 K (kcal/mol): -1887.4968712801
Atomization energy at 298.15 K (kcal/mol): -1899.786635045
Atomization enthalpy at 298.15 K (kcal/mol): -1911.048539068
Atomization free energy at 298.15 K (kcal/mol): -1751.9913228021