Molecule SMILES: CCC(O)C(C)CC#C
Rotational constants A, B, C (GHz): 3.69153, 0.76379, 0.66941
Dipole moment mu (Debye): 1.4729
Isotropic polarizability alpha (Bohr^3): 88.57
HOMO energy (Hartree): -0.2539
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3119
Electronic spatial extent r2 (Bohr^2): 1734.1947
Zero-point vibrational energy (Hartree): 0.202113
Internal energy at 0 K (Hartree): -388.266762
Internal energy at 298.15 K (Hartree): -388.255434
Enthalpy at 298.15 K (Hartree): -388.25449
Free energy at 298.15 K (Hartree): -388.30331
Heat capacity at 298.15 K (cal/mol K): 41.529
Atomization energy at 0 K (kcal/mol): -2148.7069051651
Atomization energy at 298.15 K (kcal/mol): -2162.040216397
Atomization enthalpy at 298.15 K (kcal/mol): -2175.081108435
Atomization free energy at 298.15 K (kcal/mol): -1995.644282376