Molecule SMILES: CC1C(=O)NC11COC1
Rotational constants A, B, C (GHz): 3.1628, 1.23711, 1.03965
Dipole moment mu (Debye): 1.7192
Isotropic polarizability alpha (Bohr^3): 72.43
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.0269
HOMO-LUMO gap (Hartree): 0.2773
Electronic spatial extent r2 (Bohr^2): 1169.657
Zero-point vibrational energy (Hartree): 0.147024
Internal energy at 0 K (Hartree): -439.086204
Internal energy at 298.15 K (Hartree): -439.077552
Enthalpy at 298.15 K (Hartree): -439.076608
Free energy at 298.15 K (Hartree): -439.120013
Heat capacity at 298.15 K (cal/mol K): 31.729
Atomization energy at 0 K (kcal/mol): -1750.8103508641
Atomization energy at 298.15 K (kcal/mol): -1761.378857442
Atomization enthalpy at 298.15 K (kcal/mol): -1771.454769455
Atomization free energy at 298.15 K (kcal/mol): -1628.892254763