Molecule SMILES: OCCC1CC(C1)C#C
Rotational constants A, B, C (GHz): 5.77505, 0.63082, 0.61168
Dipole moment mu (Debye): 1.6186
Isotropic polarizability alpha (Bohr^3): 86.29
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0499
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1831.2808
Zero-point vibrational energy (Hartree): 0.180928
Internal energy at 0 K (Hartree): -387.041062
Internal energy at 298.15 K (Hartree): -387.031073
Enthalpy at 298.15 K (Hartree): -387.030128
Free energy at 298.15 K (Hartree): -387.076607
Heat capacity at 298.15 K (cal/mol K): 36.668
Atomization energy at 0 K (kcal/mol): -2007.4207437791
Atomization energy at 298.15 K (kcal/mol): -2019.817184074
Atomization enthalpy at 298.15 K (kcal/mol): -2031.671456593
Atomization free energy at 298.15 K (kcal/mol): -1867.099691235