Molecule SMILES: CC#CCOC1CCC1
Rotational constants A, B, C (GHz): 6.43857, 0.55441, 0.53719
Dipole moment mu (Debye): 0.7905
Isotropic polarizability alpha (Bohr^3): 89.7
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0436
HOMO-LUMO gap (Hartree): 0.2834
Electronic spatial extent r2 (Bohr^2): 2126.7018
Zero-point vibrational energy (Hartree): 0.18048
Internal energy at 0 K (Hartree): -387.045375
Internal energy at 298.15 K (Hartree): -387.035022
Enthalpy at 298.15 K (Hartree): -387.034078
Free energy at 298.15 K (Hartree): -387.083231
Heat capacity at 298.15 K (cal/mol K): 35.812
Atomization energy at 0 K (kcal/mol): -2010.127190096
Atomization energy at 298.15 K (kcal/mol): -2022.2952171151
Atomization enthalpy at 298.15 K (kcal/mol): -2034.150117143
Atomization free energy at 298.15 K (kcal/mol): -1871.2563108511