Molecule SMILES: N#CC1OC2CCC1C2
Rotational constants A, B, C (GHz): 3.07175, 1.48628, 1.39013
Dipole moment mu (Debye): 4.6056
Isotropic polarizability alpha (Bohr^3): 74.38
HOMO energy (Hartree): -0.2667
LUMO energy (Hartree): 0.0173
HOMO-LUMO gap (Hartree): 0.284
Electronic spatial extent r2 (Bohr^2): 996.1725
Zero-point vibrational energy (Hartree): 0.15093
Internal energy at 0 K (Hartree): -401.97561
Internal energy at 298.15 K (Hartree): -401.968523
Enthalpy at 298.15 K (Hartree): -401.967579
Free energy at 298.15 K (Hartree): -402.007175
Heat capacity at 298.15 K (cal/mol K): 28.278
Atomization energy at 0 K (kcal/mol): -1818.087473281
Atomization energy at 298.15 K (kcal/mol): -1829.638658953
Atomization enthalpy at 298.15 K (kcal/mol): -1839.714570966
Atomization free energy at 298.15 K (kcal/mol): -1695.017270656