Molecule SMILES: CN1CC1CCCO
Rotational constants A, B, C (GHz): 4.73931, 0.84827, 0.77925
Dipole moment mu (Debye): 2.5075
Isotropic polarizability alpha (Bohr^3): 75.84
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.078
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1496.0404
Zero-point vibrational energy (Hartree): 0.187449
Internal energy at 0 K (Hartree): -366.222988
Internal energy at 298.15 K (Hartree): -366.213391
Enthalpy at 298.15 K (Hartree): -366.212447
Free energy at 298.15 K (Hartree): -366.257898
Heat capacity at 298.15 K (cal/mol K): 34.287
Atomization energy at 0 K (kcal/mol): -1876.482205803
Atomization energy at 298.15 K (kcal/mol): -1889.123374608
Atomization enthalpy at 298.15 K (kcal/mol): -1900.978902145
Atomization free energy at 298.15 K (kcal/mol): -1737.896215644