Molecule SMILES: NC(=O)C12CC1OC2=O
Rotational constants A, B, C (GHz): 2.7014, 1.63968, 1.12308
Dipole moment mu (Debye): 0.6606
Isotropic polarizability alpha (Bohr^3): 62.34
HOMO energy (Hartree): -0.2645
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1018.0889
Zero-point vibrational energy (Hartree): 0.10074
Internal energy at 0 K (Hartree): -473.854944
Internal energy at 298.15 K (Hartree): -473.847117
Enthalpy at 298.15 K (Hartree): -473.846172
Free energy at 298.15 K (Hartree): -473.887603
Heat capacity at 298.15 K (cal/mol K): 28.936
Atomization energy at 0 K (kcal/mol): -1469.702006589
Atomization energy at 298.15 K (kcal/mol): -1477.2333696071
Atomization enthalpy at 298.15 K (kcal/mol): -1484.9366700911
Atomization free energy at 298.15 K (kcal/mol): -1373.54817501