Molecule SMILES: OCC1(OC1C#C)C#C
Rotational constants A, B, C (GHz): 2.53072, 1.22455, 0.95889
Dipole moment mu (Debye): 1.7558
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0047
HOMO-LUMO gap (Hartree): 0.2556
Electronic spatial extent r2 (Bohr^2): 1221.8125
Zero-point vibrational energy (Hartree): 0.108275
Internal energy at 0 K (Hartree): -420.520913
Internal energy at 298.15 K (Hartree): -420.511517
Enthalpy at 298.15 K (Hartree): -420.510573
Free energy at 298.15 K (Hartree): -420.555316
Heat capacity at 298.15 K (cal/mol K): 34.153
Atomization energy at 0 K (kcal/mol): -1545.3745719171
Atomization energy at 298.15 K (kcal/mol): -1552.811181076
Atomization enthalpy at 298.15 K (kcal/mol): -1561.108105074
Atomization free energy at 298.15 K (kcal/mol): -1444.193765739