Molecule SMILES: CC(O)C1C2CCCN12
Rotational constants A, B, C (GHz): 2.63928, 1.28831, 1.16894
Dipole moment mu (Debye): 1.4576
Isotropic polarizability alpha (Bohr^3): 81.21
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1200.3912
Zero-point vibrational energy (Hartree): 0.195243
Internal energy at 0 K (Hartree): -404.329279
Internal energy at 298.15 K (Hartree): -404.320151
Enthalpy at 298.15 K (Hartree): -404.319206
Free energy at 298.15 K (Hartree): -404.363277
Heat capacity at 298.15 K (cal/mol K): 34.824
Atomization energy at 0 K (kcal/mol): -2039.3327139741
Atomization energy at 298.15 K (kcal/mol): -2053.1573647531
Atomization enthalpy at 298.15 K (kcal/mol): -2065.604633277
Atomization free energy at 298.15 K (kcal/mol): -1891.047317202