Molecule SMILES: O=CC1OC23CN(C2)C13
Rotational constants A, B, C (GHz): 3.8313, 1.37939, 1.29523
Dipole moment mu (Debye): 2.6339
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): -0.0403
HOMO-LUMO gap (Hartree): 0.1978
Electronic spatial extent r2 (Bohr^2): 993.3604
Zero-point vibrational energy (Hartree): 0.123099
Internal energy at 0 K (Hartree): -437.703393
Internal energy at 298.15 K (Hartree): -437.69624
Enthalpy at 298.15 K (Hartree): -437.695296
Free energy at 298.15 K (Hartree): -437.735038
Heat capacity at 298.15 K (cal/mol K): 27.93
Atomization energy at 0 K (kcal/mol): -1510.9356229791
Atomization energy at 298.15 K (kcal/mol): -1520.66766006
Atomization enthalpy at 298.15 K (kcal/mol): -1529.557580063
Atomization free energy at 298.15 K (kcal/mol): -1401.030559174