Molecule SMILES: CC(C#C)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.02702, 1.45496, 1.23546
Dipole moment mu (Debye): 1.2743
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2601
LUMO energy (Hartree): 0.0267
HOMO-LUMO gap (Hartree): 0.2868
Electronic spatial extent r2 (Bohr^2): 1128.5746
Zero-point vibrational energy (Hartree): 0.131582
Internal energy at 0 K (Hartree): -384.589634
Internal energy at 298.15 K (Hartree): -384.579987
Enthalpy at 298.15 K (Hartree): -384.579042
Free energy at 298.15 K (Hartree): -384.623856
Heat capacity at 298.15 K (cal/mol K): 35.717
Atomization energy at 0 K (kcal/mol): -1724.8308507551
Atomization energy at 298.15 K (kcal/mol): -1733.8876881521
Atomization enthalpy at 298.15 K (kcal/mol): -1743.369976651
Atomization free energy at 298.15 K (kcal/mol): -1610.4215273481