Molecule SMILES: CCN1C(C)C1C1CO1
Rotational constants A, B, C (GHz): 1.96011, 1.34541, 0.9253
Dipole moment mu (Debye): 1.6047
Isotropic polarizability alpha (Bohr^3): 83.48
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1360.93
Zero-point vibrational energy (Hartree): 0.192316
Internal energy at 0 K (Hartree): -404.292584
Internal energy at 298.15 K (Hartree): -404.282525
Enthalpy at 298.15 K (Hartree): -404.281581
Free energy at 298.15 K (Hartree): -404.328289
Heat capacity at 298.15 K (cal/mol K): 36.499
Atomization energy at 0 K (kcal/mol): -2016.306271219
Atomization energy at 298.15 K (kcal/mol): -2029.5467111191
Atomization enthalpy at 298.15 K (kcal/mol): -2041.994607152
Atomization free energy at 298.15 K (kcal/mol): -1869.09203231