Molecule SMILES: CCC(O)C#CCCO
Rotational constants A, B, C (GHz): 5.53513, 0.47398, 0.45211
Dipole moment mu (Debye): 0.9244
Isotropic polarizability alpha (Bohr^3): 85.61
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): 0.04
HOMO-LUMO gap (Hartree): 0.2909
Electronic spatial extent r2 (Bohr^2): 2434.2433
Zero-point vibrational energy (Hartree): 0.179365
Internal energy at 0 K (Hartree): -424.195005
Internal energy at 298.15 K (Hartree): -424.183447
Enthalpy at 298.15 K (Hartree): -424.182503
Free energy at 298.15 K (Hartree): -424.234189
Heat capacity at 298.15 K (cal/mol K): 39.614
Atomization energy at 0 K (kcal/mol): -1967.3455090031
Atomization energy at 298.15 K (kcal/mol): -1978.756760168
Atomization enthalpy at 298.15 K (kcal/mol): -1990.611660196
Atomization free energy at 298.15 K (kcal/mol): -1829.051938038