Molecule SMILES: COCC#CCC(C)O
Rotational constants A, B, C (GHz): 4.47724, 0.52499, 0.48391
Dipole moment mu (Debye): 1.4049
Isotropic polarizability alpha (Bohr^3): 85.95
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.0364
HOMO-LUMO gap (Hartree): 0.2796
Electronic spatial extent r2 (Bohr^2): 2283.0799
Zero-point vibrational energy (Hartree): 0.178928
Internal energy at 0 K (Hartree): -424.184649
Internal energy at 298.15 K (Hartree): -424.17329
Enthalpy at 298.15 K (Hartree): -424.172346
Free energy at 298.15 K (Hartree): -424.223464
Heat capacity at 298.15 K (cal/mol K): 38.987
Atomization energy at 0 K (kcal/mol): -1960.847025799
Atomization energy at 298.15 K (kcal/mol): -1972.383151255
Atomization enthalpy at 298.15 K (kcal/mol): -1984.238051283
Atomization free energy at 298.15 K (kcal/mol): -1822.321904013