Molecule SMILES: N#CCC1COCC=C1
Rotational constants A, B, C (GHz): 4.15134, 0.95321, 0.81523
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 78.41
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0046
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1367.4508
Zero-point vibrational energy (Hartree): 0.148977
Internal energy at 0 K (Hartree): -401.967477
Internal energy at 298.15 K (Hartree): -401.959228
Enthalpy at 298.15 K (Hartree): -401.958284
Free energy at 298.15 K (Hartree): -402.000854
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1812.983942584
Atomization energy at 298.15 K (kcal/mol): -1823.805962798
Atomization enthalpy at 298.15 K (kcal/mol): -1833.881874811
Atomization free energy at 298.15 K (kcal/mol): -1691.050786267