Molecule SMILES: CC(O)C1COC=NC1
Rotational constants A, B, C (GHz): 3.22803, 1.11559, 0.8706
Dipole moment mu (Debye): 2.7137
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0274
HOMO-LUMO gap (Hartree): 0.2704
Electronic spatial extent r2 (Bohr^2): 1323.641
Zero-point vibrational energy (Hartree): 0.17157
Internal energy at 0 K (Hartree): -440.296371
Internal energy at 298.15 K (Hartree): -440.287325
Enthalpy at 298.15 K (Hartree): -440.286381
Free energy at 298.15 K (Hartree): -440.330318
Heat capacity at 298.15 K (cal/mol K): 33.754
Atomization energy at 0 K (kcal/mol): -1882.3494149531
Atomization energy at 298.15 K (kcal/mol): -1894.447788473
Atomization enthalpy at 298.15 K (kcal/mol): -1905.709692496
Atomization free energy at 298.15 K (kcal/mol): -1747.146953322