Molecule SMILES: CC(O)C1COC=N1
Rotational constants A, B, C (GHz): 4.11175, 1.5225, 1.43199
Dipole moment mu (Debye): 1.107
Isotropic polarizability alpha (Bohr^3): 64.29
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2665
Electronic spatial extent r2 (Bohr^2): 933.3542
Zero-point vibrational energy (Hartree): 0.143011
Internal energy at 0 K (Hartree): -401.015096
Internal energy at 298.15 K (Hartree): -401.007291
Enthalpy at 298.15 K (Hartree): -401.006347
Free energy at 298.15 K (Hartree): -401.047504
Heat capacity at 298.15 K (cal/mol K): 28.637
Atomization energy at 0 K (kcal/mol): -1610.0374918401
Atomization energy at 298.15 K (kcal/mol): -1620.248318288
Atomization enthalpy at 298.15 K (kcal/mol): -1629.731861805
Atomization free energy at 298.15 K (kcal/mol): -1496.367374035