Molecule SMILES: CC1(CCC1)CC(=O)N
Rotational constants A, B, C (GHz): 2.86567, 1.11173, 0.97983
Dipole moment mu (Debye): 3.3321
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2703
Electronic spatial extent r2 (Bohr^2): 1317.4253
Zero-point vibrational energy (Hartree): 0.193519
Internal energy at 0 K (Hartree): -404.382099
Internal energy at 298.15 K (Hartree): -404.372031
Enthalpy at 298.15 K (Hartree): -404.371087
Free energy at 298.15 K (Hartree): -404.417488
Heat capacity at 298.15 K (cal/mol K): 37.428
Atomization energy at 0 K (kcal/mol): -2072.477739354
Atomization energy at 298.15 K (kcal/mol): -2085.712531673
Atomization enthalpy at 298.15 K (kcal/mol): -2098.160427706
Atomization free energy at 298.15 K (kcal/mol): -1925.065207601