Molecule SMILES: CCN1C(C)C1(C)CO
Rotational constants A, B, C (GHz): 1.73214, 1.47912, 1.02923
Dipole moment mu (Debye): 2.1947
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.2203
LUMO energy (Hartree): 0.0765
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1335.3888
Zero-point vibrational energy (Hartree): 0.214848
Internal energy at 0 K (Hartree): -405.524827
Internal energy at 298.15 K (Hartree): -405.513674
Enthalpy at 298.15 K (Hartree): -405.51273
Free energy at 298.15 K (Hartree): -405.560937
Heat capacity at 298.15 K (cal/mol K): 40.869
Atomization energy at 0 K (kcal/mol): -2161.6982239921
Atomization energy at 298.15 K (kcal/mol): -2176.029274534
Atomization enthalpy at 298.15 K (kcal/mol): -2189.663162577
Atomization free energy at 298.15 K (kcal/mol): -2001.3671644561