Molecule SMILES: CCCC#CCCOC
Rotational constants A, B, C (GHz): 6.73877, 0.39168, 0.38482
Dipole moment mu (Debye): 1.1456
Isotropic polarizability alpha (Bohr^3): 93.84
HOMO energy (Hartree): -0.2421
LUMO energy (Hartree): 0.0618
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 2923.2472
Zero-point vibrational energy (Hartree): 0.203002
Internal energy at 0 K (Hartree): -388.263858
Internal energy at 298.15 K (Hartree): -388.252122
Enthalpy at 298.15 K (Hartree): -388.251178
Free energy at 298.15 K (Hartree): -388.303944
Heat capacity at 298.15 K (cal/mol K): 39.633
Atomization energy at 0 K (kcal/mol): -2146.8846190291
Atomization energy at 298.15 K (kcal/mol): -2159.9619065891
Atomization enthalpy at 298.15 K (kcal/mol): -2173.002798627
Atomization free energy at 298.15 K (kcal/mol): -1996.0421230821