Molecule SMILES: CCN1CC2(O)C(C)C12
Rotational constants A, B, C (GHz): 2.66918, 1.1839, 0.9682
Dipole moment mu (Debye): 1.9881
Isotropic polarizability alpha (Bohr^3): 83.52
HOMO energy (Hartree): -0.1957
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1330.0063
Zero-point vibrational energy (Hartree): 0.19236
Internal energy at 0 K (Hartree): -404.296376
Internal energy at 298.15 K (Hartree): -404.286502
Enthalpy at 298.15 K (Hartree): -404.285557
Free energy at 298.15 K (Hartree): -404.330807
Heat capacity at 298.15 K (cal/mol K): 37.218
Atomization energy at 0 K (kcal/mol): -2018.685785347
Atomization energy at 298.15 K (kcal/mol): -2032.042314412
Atomization enthalpy at 298.15 K (kcal/mol): -2044.489582936
Atomization free energy at 298.15 K (kcal/mol): -1870.672099972