Molecule SMILES: N#CC12COC1CCC2
Rotational constants A, B, C (GHz): 2.32431, 1.67523, 1.2594
Dipole moment mu (Debye): 3.1914
Isotropic polarizability alpha (Bohr^3): 75.22
HOMO energy (Hartree): -0.2686
LUMO energy (Hartree): 0.0191
HOMO-LUMO gap (Hartree): 0.2876
Electronic spatial extent r2 (Bohr^2): 1048.5046
Zero-point vibrational energy (Hartree): 0.149827
Internal energy at 0 K (Hartree): -401.959779
Internal energy at 298.15 K (Hartree): -401.952068
Enthalpy at 298.15 K (Hartree): -401.951124
Free energy at 298.15 K (Hartree): -401.992288
Heat capacity at 298.15 K (cal/mol K): 29.412
Atomization energy at 0 K (kcal/mol): -1808.153378302
Atomization energy at 298.15 K (kcal/mol): -1819.312998358
Atomization enthalpy at 298.15 K (kcal/mol): -1829.388910371
Atomization free energy at 298.15 K (kcal/mol): -1685.675544173