Molecule SMILES: CCN1CC1CCCO
Rotational constants A, B, C (GHz): 2.99901, 0.66687, 0.58249
Dipole moment mu (Debye): 2.4349
Isotropic polarizability alpha (Bohr^3): 87.37
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1980.3386
Zero-point vibrational energy (Hartree): 0.215843
Internal energy at 0 K (Hartree): -405.514369
Internal energy at 298.15 K (Hartree): -405.503425
Enthalpy at 298.15 K (Hartree): -405.502481
Free energy at 298.15 K (Hartree): -405.551429
Heat capacity at 298.15 K (cal/mol K): 39.208
Atomization energy at 0 K (kcal/mol): -2155.13573487
Atomization energy at 298.15 K (kcal/mol): -2169.5979347931
Atomization enthalpy at 298.15 K (kcal/mol): -2183.231822836
Atomization free energy at 298.15 K (kcal/mol): -1995.400808884