Molecule SMILES: CC1(CO)C2CCCN12
Rotational constants A, B, C (GHz): 3.17852, 1.17215, 1.14076
Dipole moment mu (Debye): 2.5558
Isotropic polarizability alpha (Bohr^3): 81.22
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0743
HOMO-LUMO gap (Hartree): 0.3007
Electronic spatial extent r2 (Bohr^2): 1212.4937
Zero-point vibrational energy (Hartree): 0.195573
Internal energy at 0 K (Hartree): -404.332559
Internal energy at 298.15 K (Hartree): -404.323492
Enthalpy at 298.15 K (Hartree): -404.322548
Free energy at 298.15 K (Hartree): -404.366226
Heat capacity at 298.15 K (cal/mol K): 34.715
Atomization energy at 0 K (kcal/mol): -2041.3909434941
Atomization energy at 298.15 K (kcal/mol): -2055.253872322
Atomization enthalpy at 298.15 K (kcal/mol): -2067.701768355
Atomization free energy at 298.15 K (kcal/mol): -1892.897841243