Molecule SMILES: N=COC12CC(C1)C2=O
Rotational constants A, B, C (GHz): 3.17071, 1.24855, 1.04195
Dipole moment mu (Debye): 2.784
Isotropic polarizability alpha (Bohr^3): 72.08
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0096
HOMO-LUMO gap (Hartree): 0.2438
Electronic spatial extent r2 (Bohr^2): 1153.1413
Zero-point vibrational energy (Hartree): 0.123877
Internal energy at 0 K (Hartree): -437.844841
Internal energy at 298.15 K (Hartree): -437.836859
Enthalpy at 298.15 K (Hartree): -437.835914
Free energy at 298.15 K (Hartree): -437.87865
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1599.695516011
Atomization energy at 298.15 K (kcal/mol): -1608.9073481311
Atomization enthalpy at 298.15 K (kcal/mol): -1617.796640625
Atomization free energy at 298.15 K (kcal/mol): -1491.148381682