Molecule SMILES: CCC1(CC#C)CC1O
Rotational constants A, B, C (GHz): 1.88543, 1.27689, 1.00226
Dipole moment mu (Debye): 1.7182
Isotropic polarizability alpha (Bohr^3): 84.25
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1326.9497
Zero-point vibrational energy (Hartree): 0.179422
Internal energy at 0 K (Hartree): -387.041856
Internal energy at 298.15 K (Hartree): -387.031482
Enthalpy at 298.15 K (Hartree): -387.030538
Free energy at 298.15 K (Hartree): -387.077309
Heat capacity at 298.15 K (cal/mol K): 38.659
Atomization energy at 0 K (kcal/mol): -2007.9189859251
Atomization energy at 298.15 K (kcal/mol): -2020.0738352551
Atomization enthalpy at 298.15 K (kcal/mol): -2031.928735283
Atomization free energy at 298.15 K (kcal/mol): -1867.5402025531