Molecule SMILES: CC1(C)C2COCCN12
Rotational constants A, B, C (GHz): 2.89089, 1.35754, 1.27159
Dipole moment mu (Debye): 0.2654
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): 0.0862
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1138.2324
Zero-point vibrational energy (Hartree): 0.195048
Internal energy at 0 K (Hartree): -404.32762
Internal energy at 298.15 K (Hartree): -404.31888
Enthalpy at 298.15 K (Hartree): -404.317936
Free energy at 298.15 K (Hartree): -404.360304
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -2038.2916765431
Atomization energy at 298.15 K (kcal/mol): -2052.359800814
Atomization enthalpy at 298.15 K (kcal/mol): -2064.807696847
Atomization free energy at 298.15 K (kcal/mol): -1889.181732945