Molecule SMILES: CCC1(CC1O)C#C
Rotational constants A, B, C (GHz): 2.46305, 1.7839, 1.26288
Dipole moment mu (Debye): 1.6709
Isotropic polarizability alpha (Bohr^3): 74.66
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): 0.0496
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 1029.3966
Zero-point vibrational energy (Hartree): 0.150941
Internal energy at 0 K (Hartree): -347.756298
Internal energy at 298.15 K (Hartree): -347.747166
Enthalpy at 298.15 K (Hartree): -347.746222
Free energy at 298.15 K (Hartree): -347.789593
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -1732.9194417651
Atomization energy at 298.15 K (kcal/mol): -1743.1873715321
Atomization enthalpy at 298.15 K (kcal/mol): -1753.263911054
Atomization free energy at 298.15 K (kcal/mol): -1613.6845741481