Molecule SMILES: CCC1(CCC1)C(=O)N
Rotational constants A, B, C (GHz): 1.92084, 1.48966, 1.20408
Dipole moment mu (Debye): 3.3242
Isotropic polarizability alpha (Bohr^3): 81.61
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): 0.0323
HOMO-LUMO gap (Hartree): 0.2707
Electronic spatial extent r2 (Bohr^2): 1205.3657
Zero-point vibrational energy (Hartree): 0.193524
Internal energy at 0 K (Hartree): -404.381678
Internal energy at 298.15 K (Hartree): -404.371535
Enthalpy at 298.15 K (Hartree): -404.37059
Free energy at 298.15 K (Hartree): -404.41706
Heat capacity at 298.15 K (cal/mol K): 37.581
Atomization energy at 0 K (kcal/mol): -2072.2135580651
Atomization energy at 298.15 K (kcal/mol): -2085.4012872091
Atomization enthalpy at 298.15 K (kcal/mol): -2097.848555733
Atomization free energy at 298.15 K (kcal/mol): -1924.7966337491