Molecule SMILES: NC(=O)C12CC1CC2=O
Rotational constants A, B, C (GHz): 2.56862, 1.66523, 1.11917
Dipole moment mu (Debye): 1.7062
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): -0.0229
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1055.5709
Zero-point vibrational energy (Hartree): 0.124375
Internal energy at 0 K (Hartree): -437.919944
Internal energy at 298.15 K (Hartree): -437.911817
Enthalpy at 298.15 K (Hartree): -437.910873
Free energy at 298.15 K (Hartree): -437.952774
Heat capacity at 298.15 K (cal/mol K): 30.685
Atomization energy at 0 K (kcal/mol): -1646.823324438
Atomization energy at 298.15 K (kcal/mol): -1655.944167753
Atomization enthalpy at 298.15 K (kcal/mol): -1664.834087756
Atomization free energy at 298.15 K (kcal/mol): -1537.661858798