Molecule SMILES: CCN1C2COCC12
Rotational constants A, B, C (GHz): 3.62228, 1.65859, 1.58058
Dipole moment mu (Debye): 0.6698
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.308
Electronic spatial extent r2 (Bohr^2): 926.8253
Zero-point vibrational energy (Hartree): 0.166646
Internal energy at 0 K (Hartree): -365.034812
Internal energy at 298.15 K (Hartree): -365.027189
Enthalpy at 298.15 K (Hartree): -365.026244
Free energy at 298.15 K (Hartree): -365.066855
Heat capacity at 298.15 K (cal/mol K): 28.74
Atomization energy at 0 K (kcal/mol): -1758.742692133
Atomization energy at 298.15 K (kcal/mol): -1770.8454582161
Atomization enthalpy at 298.15 K (kcal/mol): -1781.514366234
Atomization free energy at 298.15 K (kcal/mol): -1631.728595443