Molecule SMILES: CC1COCOC(=O)N1
Rotational constants A, B, C (GHz): 2.39167, 1.64859, 1.19594
Dipole moment mu (Debye): 4.2818
Isotropic polarizability alpha (Bohr^3): 68.03
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0344
HOMO-LUMO gap (Hartree): 0.2879
Electronic spatial extent r2 (Bohr^2): 1064.7826
Zero-point vibrational energy (Hartree): 0.149576
Internal energy at 0 K (Hartree): -476.263507
Internal energy at 298.15 K (Hartree): -476.255348
Enthalpy at 298.15 K (Hartree): -476.254404
Free energy at 298.15 K (Hartree): -476.296325
Heat capacity at 298.15 K (cal/mol K): 30.839
Atomization energy at 0 K (kcal/mol): -1725.3937263281
Atomization energy at 298.15 K (kcal/mol): -1736.2709673341
Atomization enthalpy at 298.15 K (kcal/mol): -1746.3468793471
Atomization free energy at 298.15 K (kcal/mol): -1602.5977451361