Molecule SMILES: CC1(CO)CCN2CC12
Rotational constants A, B, C (GHz): 2.82113, 1.3284, 1.17362
Dipole moment mu (Debye): 1.1929
Isotropic polarizability alpha (Bohr^3): 80.64
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1162.1488
Zero-point vibrational energy (Hartree): 0.195135
Internal energy at 0 K (Hartree): -404.328972
Internal energy at 298.15 K (Hartree): -404.320046
Enthalpy at 298.15 K (Hartree): -404.319102
Free energy at 298.15 K (Hartree): -404.361982
Heat capacity at 298.15 K (cal/mol K): 35.115
Atomization energy at 0 K (kcal/mol): -2039.1400687111
Atomization energy at 298.15 K (kcal/mol): -2053.091476308
Atomization enthalpy at 298.15 K (kcal/mol): -2065.539372341
Atomization free energy at 298.15 K (kcal/mol): -1890.234693047