Molecule SMILES: CCC(C)(O)C(C)C#C
Rotational constants A, B, C (GHz): 2.6433, 1.09726, 0.95147
Dipole moment mu (Debye): 1.5792
Isotropic polarizability alpha (Bohr^3): 87.57
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.3046
Electronic spatial extent r2 (Bohr^2): 1379.0041
Zero-point vibrational energy (Hartree): 0.201329
Internal energy at 0 K (Hartree): -388.265807
Internal energy at 298.15 K (Hartree): -388.25439
Enthalpy at 298.15 K (Hartree): -388.253446
Free energy at 298.15 K (Hartree): -388.301598
Heat capacity at 298.15 K (cal/mol K): 42.7
Atomization energy at 0 K (kcal/mol): -2148.10763407
Atomization energy at 298.15 K (kcal/mol): -2161.3850970011
Atomization enthalpy at 298.15 K (kcal/mol): -2174.425989039
Atomization free energy at 298.15 K (kcal/mol): -1994.5699869681