Molecule SMILES: CC1(CC1)C(=O)N
Rotational constants A, B, C (GHz): 3.85514, 2.60329, 1.78925
Dipole moment mu (Debye): 3.4827
Isotropic polarizability alpha (Bohr^3): 61.08
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.0348
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 734.9678
Zero-point vibrational energy (Hartree): 0.136146
Internal energy at 0 K (Hartree): -325.808092
Internal energy at 298.15 K (Hartree): -325.80023
Enthalpy at 298.15 K (Hartree): -325.799286
Free energy at 298.15 K (Hartree): -325.840103
Heat capacity at 298.15 K (cal/mol K): 28.607
Atomization energy at 0 K (kcal/mol): -1520.664522515
Atomization energy at 298.15 K (kcal/mol): -1529.9510282061
Atomization enthalpy at 298.15 K (kcal/mol): -1538.842203227
Atomization free energy at 298.15 K (kcal/mol): -1416.1284257141