Molecule SMILES: OCC(C#C)C1CC1O
Rotational constants A, B, C (GHz): 2.35072, 1.10793, 0.87437
Dipole moment mu (Debye): 2.426
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.3029
Electronic spatial extent r2 (Bohr^2): 1368.5086
Zero-point vibrational energy (Hartree): 0.156686
Internal energy at 0 K (Hartree): -422.963011
Internal energy at 298.15 K (Hartree): -422.953065
Enthalpy at 298.15 K (Hartree): -422.952121
Free energy at 298.15 K (Hartree): -422.99819
Heat capacity at 298.15 K (cal/mol K): 36.689
Atomization energy at 0 K (kcal/mol): -1822.1098059711
Atomization energy at 298.15 K (kcal/mol): -1832.7554961561
Atomization enthalpy at 298.15 K (kcal/mol): -1843.424404174
Atomization free energy at 298.15 K (kcal/mol): -1694.6740232331