Molecule SMILES: N#CCCC12CC1OC2
Rotational constants A, B, C (GHz): 5.31643, 0.73993, 0.70799
Dipole moment mu (Debye): 2.556
Isotropic polarizability alpha (Bohr^3): 76.65
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1557.1025
Zero-point vibrational energy (Hartree): 0.14743
Internal energy at 0 K (Hartree): -401.917986
Internal energy at 298.15 K (Hartree): -401.909448
Enthalpy at 298.15 K (Hartree): -401.908504
Free energy at 298.15 K (Hartree): -401.952129
Heat capacity at 298.15 K (cal/mol K): 31.231
Atomization energy at 0 K (kcal/mol): -1781.927894665
Atomization energy at 298.15 K (kcal/mol): -1792.5685647781
Atomization enthalpy at 298.15 K (kcal/mol): -1802.644476791
Atomization free energy at 298.15 K (kcal/mol): -1660.4754102421