Molecule SMILES: CC(O)C1COC(=N)C1
Rotational constants A, B, C (GHz): 2.98533, 1.12332, 0.93751
Dipole moment mu (Debye): 4.3609
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1302.1195
Zero-point vibrational energy (Hartree): 0.17118
Internal energy at 0 K (Hartree): -440.308394
Internal energy at 298.15 K (Hartree): -440.299266
Enthalpy at 298.15 K (Hartree): -440.298322
Free energy at 298.15 K (Hartree): -440.342678
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1889.8939556601
Atomization energy at 298.15 K (kcal/mol): -1901.940873442
Atomization enthalpy at 298.15 K (kcal/mol): -1913.202777465
Atomization free energy at 298.15 K (kcal/mol): -1754.9029645621