Molecule SMILES: CC1(CC#C)C(O)C1O
Rotational constants A, B, C (GHz): 3.02958, 1.02055, 0.95515
Dipole moment mu (Debye): 2.3589
Isotropic polarizability alpha (Bohr^3): 77.24
HOMO energy (Hartree): -0.2328
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2765
Electronic spatial extent r2 (Bohr^2): 1307.4048
Zero-point vibrational energy (Hartree): 0.155557
Internal energy at 0 K (Hartree): -422.96581
Internal energy at 298.15 K (Hartree): -422.955603
Enthalpy at 298.15 K (Hartree): -422.954659
Free energy at 298.15 K (Hartree): -423.00079
Heat capacity at 298.15 K (cal/mol K): 37.734
Atomization energy at 0 K (kcal/mol): -1823.866203662
Atomization energy at 298.15 K (kcal/mol): -1834.3481139981
Atomization enthalpy at 298.15 K (kcal/mol): -1845.017022016
Atomization free energy at 298.15 K (kcal/mol): -1696.3055466331