Molecule SMILES: NC(=O)CC12CC1OC2
Rotational constants A, B, C (GHz): 3.8823, 0.96299, 0.93488
Dipole moment mu (Debye): 2.8158
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): 0.0287
HOMO-LUMO gap (Hartree): 0.2632
Electronic spatial extent r2 (Bohr^2): 1288.7597
Zero-point vibrational energy (Hartree): 0.14686
Internal energy at 0 K (Hartree): -439.071323
Internal energy at 298.15 K (Hartree): -439.062489
Enthalpy at 298.15 K (Hartree): -439.061545
Free energy at 298.15 K (Hartree): -439.105901
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -1741.4723894351
Atomization energy at 298.15 K (kcal/mol): -1751.9266893751
Atomization enthalpy at 298.15 K (kcal/mol): -1762.002601388
Atomization free energy at 298.15 K (kcal/mol): -1620.036847755