Molecule SMILES: CCN1C(C)C1CO
Rotational constants A, B, C (GHz): 2.20369, 1.84056, 1.2052
Dipole moment mu (Debye): 2.6531
Isotropic polarizability alpha (Bohr^3): 75.82
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1099.8544
Zero-point vibrational energy (Hartree): 0.187093
Internal energy at 0 K (Hartree): -366.226287
Internal energy at 298.15 K (Hartree): -366.216625
Enthalpy at 298.15 K (Hartree): -366.215681
Free energy at 298.15 K (Hartree): -366.260472
Heat capacity at 298.15 K (cal/mol K): 35.094
Atomization energy at 0 K (kcal/mol): -1878.552357994
Atomization energy at 298.15 K (kcal/mol): -1891.1527387141
Atomization enthalpy at 298.15 K (kcal/mol): -1903.008266251
Atomization free energy at 298.15 K (kcal/mol): -1739.51142381