Molecule SMILES: COC(C#C)C1OC1C
Rotational constants A, B, C (GHz): 2.46308, 1.25327, 0.9084
Dipole moment mu (Debye): 2.4173
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2895
Electronic spatial extent r2 (Bohr^2): 1317.4745
Zero-point vibrational energy (Hartree): 0.155257
Internal energy at 0 K (Hartree): -422.951348
Internal energy at 298.15 K (Hartree): -422.94115
Enthalpy at 298.15 K (Hartree): -422.940206
Free energy at 298.15 K (Hartree): -422.98714
Heat capacity at 298.15 K (cal/mol K): 36.168
Atomization energy at 0 K (kcal/mol): -1814.7911685041
Atomization energy at 298.15 K (kcal/mol): -1825.2787264211
Atomization enthalpy at 298.15 K (kcal/mol): -1835.947634439
Atomization free energy at 298.15 K (kcal/mol): -1687.740048783