Molecule SMILES: CCC(C)(CC=O)C#C
Rotational constants A, B, C (GHz): 2.19315, 1.17537, 1.01551
Dipole moment mu (Debye): 2.2459
Isotropic polarizability alpha (Bohr^3): 85.03
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 1307.9333
Zero-point vibrational energy (Hartree): 0.178133
Internal energy at 0 K (Hartree): -387.071532
Internal energy at 298.15 K (Hartree): -387.060661
Enthalpy at 298.15 K (Hartree): -387.059717
Free energy at 298.15 K (Hartree): -387.10767
Heat capacity at 298.15 K (cal/mol K): 39.359
Atomization energy at 0 K (kcal/mol): -2026.5409430091
Atomization energy at 298.15 K (kcal/mol): -2038.3839203661
Atomization enthalpy at 298.15 K (kcal/mol): -2050.238820394
Atomization free energy at 298.15 K (kcal/mol): -1886.5920033021