Molecule SMILES: CC1C(CO)COC1=N
Rotational constants A, B, C (GHz): 3.12005, 1.12409, 0.91206
Dipole moment mu (Debye): 3.6851
Isotropic polarizability alpha (Bohr^3): 76.07
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2829
Electronic spatial extent r2 (Bohr^2): 1300.3613
Zero-point vibrational energy (Hartree): 0.171678
Internal energy at 0 K (Hartree): -440.303445
Internal energy at 298.15 K (Hartree): -440.294241
Enthalpy at 298.15 K (Hartree): -440.293296
Free energy at 298.15 K (Hartree): -440.337517
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1886.7884136191
Atomization energy at 298.15 K (kcal/mol): -1898.787640717
Atomization enthalpy at 298.15 K (kcal/mol): -1910.0489172311
Atomization free energy at 298.15 K (kcal/mol): -1751.664390613