Molecule SMILES: CCN1CC1CO
Rotational constants A, B, C (GHz): 4.39402, 1.78614, 1.54083
Dipole moment mu (Debye): 2.2059
Isotropic polarizability alpha (Bohr^3): 65.09
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.2819
Electronic spatial extent r2 (Bohr^2): 874.8075
Zero-point vibrational energy (Hartree): 0.159056
Internal energy at 0 K (Hartree): -326.937372
Internal energy at 298.15 K (Hartree): -326.929114
Enthalpy at 298.15 K (Hartree): -326.92817
Free energy at 298.15 K (Hartree): -326.969889
Heat capacity at 298.15 K (cal/mol K): 29.447
Atomization energy at 0 K (kcal/mol): -1601.446266121
Atomization energy at 298.15 K (kcal/mol): -1612.2613837361
Atomization enthalpy at 298.15 K (kcal/mol): -1622.338550767
Atomization free energy at 298.15 K (kcal/mol): -1483.856727102