Molecule SMILES: CC1=CC(=O)NC12CC2
Rotational constants A, B, C (GHz): 2.75171, 1.47343, 1.04583
Dipole moment mu (Debye): 4.889
Isotropic polarizability alpha (Bohr^3): 81.34
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2078
Electronic spatial extent r2 (Bohr^2): 1149.6447
Zero-point vibrational energy (Hartree): 0.147525
Internal energy at 0 K (Hartree): -401.99247
Internal energy at 298.15 K (Hartree): -401.983891
Enthalpy at 298.15 K (Hartree): -401.982947
Free energy at 298.15 K (Hartree): -402.025958
Heat capacity at 298.15 K (cal/mol K): 32.421
Atomization energy at 0 K (kcal/mol): -1828.6672750211
Atomization energy at 298.15 K (kcal/mol): -1839.2822172651
Atomization enthalpy at 298.15 K (kcal/mol): -1849.358129278
Atomization free energy at 298.15 K (kcal/mol): -1706.8037722031