Molecule SMILES: CC12COCC11CN2C1
Rotational constants A, B, C (GHz): 2.54097, 1.91148, 1.55251
Dipole moment mu (Debye): 1.3076
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.223
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.2965
Electronic spatial extent r2 (Bohr^2): 955.2583
Zero-point vibrational energy (Hartree): 0.172658
Internal energy at 0 K (Hartree): -403.036569
Internal energy at 298.15 K (Hartree): -403.029037
Enthalpy at 298.15 K (Hartree): -403.028093
Free energy at 298.15 K (Hartree): -403.068281
Heat capacity at 298.15 K (cal/mol K): 30.622
Atomization energy at 0 K (kcal/mol): -1855.9971744981
Atomization energy at 298.15 K (kcal/mol): -1869.0462241531
Atomization enthalpy at 298.15 K (kcal/mol): -1880.308128176
Atomization free energy at 298.15 K (kcal/mol): -1719.648253924