Molecule SMILES: CC12COC1CN2C=O
Rotational constants A, B, C (GHz): 2.72353, 1.37045, 1.15865
Dipole moment mu (Debye): 3.9648
Isotropic polarizability alpha (Bohr^3): 73.75
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1114.593
Zero-point vibrational energy (Hartree): 0.147091
Internal energy at 0 K (Hartree): -439.071891
Internal energy at 298.15 K (Hartree): -439.063464
Enthalpy at 298.15 K (Hartree): -439.06252
Free energy at 298.15 K (Hartree): -439.105467
Heat capacity at 298.15 K (cal/mol K): 30.927
Atomization energy at 0 K (kcal/mol): -1741.8288145471
Atomization energy at 298.15 K (kcal/mol): -1752.53851065
Atomization enthalpy at 298.15 K (kcal/mol): -1762.614422663
Atomization free energy at 298.15 K (kcal/mol): -1619.764508849