Molecule SMILES: CC1CN1C1CCC1O
Rotational constants A, B, C (GHz): 2.82012, 1.2338, 0.95784
Dipole moment mu (Debye): 2.4262
Isotropic polarizability alpha (Bohr^3): 82.74
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1299.1432
Zero-point vibrational energy (Hartree): 0.193985
Internal energy at 0 K (Hartree): -404.305987
Internal energy at 298.15 K (Hartree): -404.296733
Enthalpy at 298.15 K (Hartree): -404.295789
Free energy at 298.15 K (Hartree): -404.340244
Heat capacity at 298.15 K (cal/mol K): 35.391
Atomization energy at 0 K (kcal/mol): -2024.7167743461
Atomization energy at 298.15 K (kcal/mol): -2038.4623589911
Atomization enthalpy at 298.15 K (kcal/mol): -2050.910255024
Atomization free energy at 298.15 K (kcal/mol): -1876.593902405