Molecule SMILES: O=CC12CC1C(=O)NC2
Rotational constants A, B, C (GHz): 3.57246, 1.20517, 1.07389
Dipole moment mu (Debye): 2.2739
Isotropic polarizability alpha (Bohr^3): 70.8
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): -0.0349
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1114.9554
Zero-point vibrational energy (Hartree): 0.125399
Internal energy at 0 K (Hartree): -437.931282
Internal energy at 298.15 K (Hartree): -437.923569
Enthalpy at 298.15 K (Hartree): -437.922625
Free energy at 298.15 K (Hartree): -437.963724
Heat capacity at 298.15 K (cal/mol K): 29.0
Atomization energy at 0 K (kcal/mol): -1653.9380214801
Atomization energy at 298.15 K (kcal/mol): -1663.3186535211
Atomization enthalpy at 298.15 K (kcal/mol): -1672.208573524
Atomization free energy at 298.15 K (kcal/mol): -1544.533082348