Molecule SMILES: CC#CC(O)CCCO
Rotational constants A, B, C (GHz): 4.28834, 0.52201, 0.47948
Dipole moment mu (Debye): 3.1215
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.2897
Electronic spatial extent r2 (Bohr^2): 2282.2465
Zero-point vibrational energy (Hartree): 0.178931
Internal energy at 0 K (Hartree): -424.194506
Internal energy at 298.15 K (Hartree): -424.182711
Enthalpy at 298.15 K (Hartree): -424.181767
Free energy at 298.15 K (Hartree): -424.234027
Heat capacity at 298.15 K (cal/mol K): 39.772
Atomization energy at 0 K (kcal/mol): -1967.0323820121
Atomization energy at 298.15 K (kcal/mol): -1978.294913544
Atomization enthalpy at 298.15 K (kcal/mol): -1990.149813572
Atomization free energy at 298.15 K (kcal/mol): -1828.9502815801