Molecule SMILES: OCCCC1CC1C#C
Rotational constants A, B, C (GHz): 3.46134, 0.65992, 0.58807
Dipole moment mu (Debye): 0.8342
Isotropic polarizability alpha (Bohr^3): 86.05
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0501
HOMO-LUMO gap (Hartree): 0.291
Electronic spatial extent r2 (Bohr^2): 1886.4952
Zero-point vibrational energy (Hartree): 0.18024
Internal energy at 0 K (Hartree): -387.040812
Internal energy at 298.15 K (Hartree): -387.030396
Enthalpy at 298.15 K (Hartree): -387.029452
Free energy at 298.15 K (Hartree): -387.077316
Heat capacity at 298.15 K (cal/mol K): 37.619
Atomization energy at 0 K (kcal/mol): -2007.2638665291
Atomization energy at 298.15 K (kcal/mol): -2019.392360481
Atomization enthalpy at 298.15 K (kcal/mol): -2031.247260509
Atomization free energy at 298.15 K (kcal/mol): -1867.5445951161