Molecule SMILES: NC(=O)C12CC1(O)CC2
Rotational constants A, B, C (GHz): 2.54452, 1.58305, 1.21688
Dipole moment mu (Debye): 4.0006
Isotropic polarizability alpha (Bohr^3): 73.31
HOMO energy (Hartree): -0.2246
LUMO energy (Hartree): 0.0197
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1062.2746
Zero-point vibrational energy (Hartree): 0.147431
Internal energy at 0 K (Hartree): -439.09556
Internal energy at 298.15 K (Hartree): -439.086932
Enthalpy at 298.15 K (Hartree): -439.085987
Free energy at 298.15 K (Hartree): -439.128551
Heat capacity at 298.15 K (cal/mol K): 33.386
Atomization energy at 0 K (kcal/mol): -1756.681325068
Atomization energy at 298.15 K (kcal/mol): -1767.264891862
Atomization enthalpy at 298.15 K (kcal/mol): -1777.340176366
Atomization free energy at 298.15 K (kcal/mol): -1634.249926605