Molecule SMILES: CC(O)C1COC1=N
Rotational constants A, B, C (GHz): 3.12385, 1.7474, 1.44654
Dipole moment mu (Debye): 1.6882
Isotropic polarizability alpha (Bohr^3): 64.99
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2881
Electronic spatial extent r2 (Bohr^2): 926.0506
Zero-point vibrational energy (Hartree): 0.141994
Internal energy at 0 K (Hartree): -400.99931
Internal energy at 298.15 K (Hartree): -400.991215
Enthalpy at 298.15 K (Hartree): -400.99027
Free energy at 298.15 K (Hartree): -401.031936
Heat capacity at 298.15 K (cal/mol K): 29.843
Atomization energy at 0 K (kcal/mol): -1600.131634766
Atomization energy at 298.15 K (kcal/mol): -1610.160483604
Atomization enthalpy at 298.15 K (kcal/mol): -1619.643399612
Atomization free energy at 298.15 K (kcal/mol): -1486.598313923