Molecule SMILES: N#CC1CCC2OC2C1
Rotational constants A, B, C (GHz): 3.62477, 1.15777, 0.97591
Dipole moment mu (Debye): 4.198
Isotropic polarizability alpha (Bohr^3): 75.34
HOMO energy (Hartree): -0.2772
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1196.5883
Zero-point vibrational energy (Hartree): 0.150037
Internal energy at 0 K (Hartree): -401.966105
Internal energy at 298.15 K (Hartree): -401.958423
Enthalpy at 298.15 K (Hartree): -401.957479
Free energy at 298.15 K (Hartree): -401.998434
Heat capacity at 298.15 K (cal/mol K): 29.639
Atomization energy at 0 K (kcal/mol): -1812.1230002361
Atomization energy at 298.15 K (kcal/mol): -1823.300818053
Atomization enthalpy at 298.15 K (kcal/mol): -1833.376730066
Atomization free energy at 298.15 K (kcal/mol): -1689.532214487