Molecule SMILES: CCC1(C#C)C(O)C1O
Rotational constants A, B, C (GHz): 1.9967, 1.40378, 1.11866
Dipole moment mu (Debye): 2.2314
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0359
HOMO-LUMO gap (Hartree): 0.264
Electronic spatial extent r2 (Bohr^2): 1202.0552
Zero-point vibrational energy (Hartree): 0.155925
Internal energy at 0 K (Hartree): -422.968542
Internal energy at 298.15 K (Hartree): -422.958431
Enthalpy at 298.15 K (Hartree): -422.957487
Free energy at 298.15 K (Hartree): -423.003186
Heat capacity at 298.15 K (cal/mol K): 37.725
Atomization energy at 0 K (kcal/mol): -1825.5805582501
Atomization energy at 298.15 K (kcal/mol): -1836.1227094501
Atomization enthalpy at 298.15 K (kcal/mol): -1846.7916174681
Atomization free energy at 298.15 K (kcal/mol): -1697.8090581971