Molecule SMILES: CCn1c(=O)ocn1
Rotational constants A, B, C (GHz): 3.52076, 1.92941, 1.35147
Dipole moment mu (Debye): 2.6834
Isotropic polarizability alpha (Bohr^3): 58.97
HOMO energy (Hartree): -0.2425
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 886.2378
Zero-point vibrational energy (Hartree): 0.108043
Internal energy at 0 K (Hartree): -415.900949
Internal energy at 298.15 K (Hartree): -415.893729
Enthalpy at 298.15 K (Hartree): -415.892785
Free energy at 298.15 K (Hartree): -415.933218
Heat capacity at 298.15 K (cal/mol K): 25.458
Atomization energy at 0 K (kcal/mol): -1390.147670587
Atomization energy at 298.15 K (kcal/mol): -1398.059304059
Atomization enthalpy at 298.15 K (kcal/mol): -1405.763859561
Atomization free energy at 298.15 K (kcal/mol): -1296.13866477