Molecule SMILES: CCCCCOCC#C
Rotational constants A, B, C (GHz): 9.66334, 0.40855, 0.39777
Dipole moment mu (Debye): 1.2548
Isotropic polarizability alpha (Bohr^3): 90.73
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.035
HOMO-LUMO gap (Hartree): 0.2889
Electronic spatial extent r2 (Bohr^2): 2741.9691
Zero-point vibrational energy (Hartree): 0.202242
Internal energy at 0 K (Hartree): -388.251367
Internal energy at 298.15 K (Hartree): -388.239889
Enthalpy at 298.15 K (Hartree): -388.238945
Free energy at 298.15 K (Hartree): -388.289501
Heat capacity at 298.15 K (cal/mol K): 39.768
Atomization energy at 0 K (kcal/mol): -2139.0464041101
Atomization energy at 298.15 K (kcal/mol): -2152.2855889921
Atomization enthalpy at 298.15 K (kcal/mol): -2165.32648103
Atomization free energy at 298.15 K (kcal/mol): -1986.979010595