Molecule SMILES: CN1C2COCC1C2O
Rotational constants A, B, C (GHz): 2.51466, 1.55288, 1.39747
Dipole moment mu (Debye): 1.7382
Isotropic polarizability alpha (Bohr^3): 75.03
HOMO energy (Hartree): -0.2026
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 1044.5613
Zero-point vibrational energy (Hartree): 0.171824
Internal energy at 0 K (Hartree): -440.239858
Internal energy at 298.15 K (Hartree): -440.231622
Enthalpy at 298.15 K (Hartree): -440.230678
Free energy at 298.15 K (Hartree): -440.272026
Heat capacity at 298.15 K (cal/mol K): 32.42
Atomization energy at 0 K (kcal/mol): -1846.8869988361
Atomization energy at 298.15 K (kcal/mol): -1859.493654646
Atomization enthalpy at 298.15 K (kcal/mol): -1870.755558669
Atomization free energy at 298.15 K (kcal/mol): -1710.568198694