Molecule SMILES: CC1(CC(C1)NC=O)C
Rotational constants A, B, C (GHz): 3.93229, 0.81202, 0.76078
Dipole moment mu (Debye): 3.7091
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2471
LUMO energy (Hartree): 0.0326
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1581.8547
Zero-point vibrational energy (Hartree): 0.193177
Internal energy at 0 K (Hartree): -404.377448
Internal energy at 298.15 K (Hartree): -404.36754
Enthalpy at 298.15 K (Hartree): -404.366596
Free energy at 298.15 K (Hartree): -404.412754
Heat capacity at 298.15 K (cal/mol K): 36.991
Atomization energy at 0 K (kcal/mol): -2069.5591949951
Atomization energy at 298.15 K (kcal/mol): -2082.8943887541
Atomization enthalpy at 298.15 K (kcal/mol): -2095.342284787
Atomization free energy at 298.15 K (kcal/mol): -1922.0945799951