Molecule SMILES: N#CC#CC12CC1OC2
Rotational constants A, B, C (GHz): 6.08808, 0.71901, 0.683
Dipole moment mu (Debye): 4.3121
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 1553.8637
Zero-point vibrational energy (Hartree): 0.100854
Internal energy at 0 K (Hartree): -399.48957
Internal energy at 298.15 K (Hartree): -399.481799
Enthalpy at 298.15 K (Hartree): -399.480855
Free energy at 298.15 K (Hartree): -399.522541
Heat capacity at 298.15 K (cal/mol K): 28.383
Atomization energy at 0 K (kcal/mol): -1513.7782387491
Atomization energy at 298.15 K (kcal/mol): -1521.3459972891
Atomization enthalpy at 298.15 K (kcal/mol): -1529.049925282
Atomization free energy at 298.15 K (kcal/mol): -1418.332237322