Molecule SMILES: C1CC2(C1)CC(=O)NC2
Rotational constants A, B, C (GHz): 3.6299, 1.14462, 1.04023
Dipole moment mu (Debye): 3.8323
Isotropic polarizability alpha (Bohr^3): 78.87
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.272
Electronic spatial extent r2 (Bohr^2): 1212.7887
Zero-point vibrational energy (Hartree): 0.17316
Internal energy at 0 K (Hartree): -403.189662
Internal energy at 298.15 K (Hartree): -403.181595
Enthalpy at 298.15 K (Hartree): -403.18065
Free energy at 298.15 K (Hartree): -403.222485
Heat capacity at 298.15 K (cal/mol K): 31.503
Atomization energy at 0 K (kcal/mol): -1952.0644098351
Atomization energy at 298.15 K (kcal/mol): -1964.7777421751
Atomization enthalpy at 298.15 K (kcal/mol): -1976.039018689
Atomization free energy at 298.15 K (kcal/mol): -1816.4126517601