Molecule SMILES: CN1CC1(C)C1(C)CO1
Rotational constants A, B, C (GHz): 2.73187, 1.21003, 1.17821
Dipole moment mu (Debye): 1.421
Isotropic polarizability alpha (Bohr^3): 82.11
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3117
Electronic spatial extent r2 (Bohr^2): 1222.8896
Zero-point vibrational energy (Hartree): 0.191213
Internal energy at 0 K (Hartree): -404.301423
Internal energy at 298.15 K (Hartree): -404.29135
Enthalpy at 298.15 K (Hartree): -404.290406
Free energy at 298.15 K (Hartree): -404.33597
Heat capacity at 298.15 K (cal/mol K): 37.855
Atomization energy at 0 K (kcal/mol): -2021.85282327
Atomization energy at 298.15 K (kcal/mol): -2035.0844780441
Atomization enthalpy at 298.15 K (kcal/mol): -2047.532374077
Atomization free energy at 298.15 K (kcal/mol): -1873.911928939