Molecule SMILES: CC(CO)C#CCCO
Rotational constants A, B, C (GHz): 4.80363, 0.47875, 0.45522
Dipole moment mu (Debye): 1.3177
Isotropic polarizability alpha (Bohr^3): 85.12
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0587
HOMO-LUMO gap (Hartree): 0.3041
Electronic spatial extent r2 (Bohr^2): 2394.099
Zero-point vibrational energy (Hartree): 0.179554
Internal energy at 0 K (Hartree): -424.192802
Internal energy at 298.15 K (Hartree): -424.181207
Enthalpy at 298.15 K (Hartree): -424.180263
Free energy at 298.15 K (Hartree): -424.231602
Heat capacity at 298.15 K (cal/mol K): 39.578
Atomization energy at 0 K (kcal/mol): -1965.963106676
Atomization energy at 298.15 K (kcal/mol): -1977.351140008
Atomization enthalpy at 298.15 K (kcal/mol): -1989.206040036
Atomization free energy at 298.15 K (kcal/mol): -1827.428572255