Molecule SMILES: CC1(C)CN2CC2CO1
Rotational constants A, B, C (GHz): 2.81209, 1.44725, 1.30522
Dipole moment mu (Debye): 0.4985
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2176
LUMO energy (Hartree): 0.0819
HOMO-LUMO gap (Hartree): 0.2995
Electronic spatial extent r2 (Bohr^2): 1108.756
Zero-point vibrational energy (Hartree): 0.194805
Internal energy at 0 K (Hartree): -404.326489
Internal energy at 298.15 K (Hartree): -404.317844
Enthalpy at 298.15 K (Hartree): -404.316899
Free energy at 298.15 K (Hartree): -404.359191
Heat capacity at 298.15 K (cal/mol K): 34.596
Atomization energy at 0 K (kcal/mol): -2037.581963864
Atomization energy at 298.15 K (kcal/mol): -2051.70970149
Atomization enthalpy at 298.15 K (kcal/mol): -2064.156970014
Atomization free energy at 298.15 K (kcal/mol): -1888.483315428