Molecule SMILES: C1CC(C1)(C=O)NC=O
Rotational constants A, B, C (GHz): 2.33585, 1.45608, 1.16138
Dipole moment mu (Debye): 4.2306
Isotropic polarizability alpha (Bohr^3): 73
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): -0.0273
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1123.2617
Zero-point vibrational energy (Hartree): 0.146371
Internal energy at 0 K (Hartree): -439.105891
Internal energy at 298.15 K (Hartree): -439.09685
Enthalpy at 298.15 K (Hartree): -439.095905
Free energy at 298.15 K (Hartree): -439.14021
Heat capacity at 298.15 K (cal/mol K): 32.554
Atomization energy at 0 K (kcal/mol): -1763.164120547
Atomization energy at 298.15 K (kcal/mol): -1773.488526124
Atomization enthalpy at 298.15 K (kcal/mol): -1783.563810628
Atomization free energy at 298.15 K (kcal/mol): -1641.5660540361