Molecule SMILES: CC(C=O)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.00379, 1.39075, 1.32454
Dipole moment mu (Debye): 2.5675
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 1145.8062
Zero-point vibrational energy (Hartree): 0.155364
Internal energy at 0 K (Hartree): -385.845602
Internal energy at 298.15 K (Hartree): -385.83564
Enthalpy at 298.15 K (Hartree): -385.834696
Free energy at 298.15 K (Hartree): -385.880814
Heat capacity at 298.15 K (cal/mol K): 36.388
Atomization energy at 0 K (kcal/mol): -1885.110454553
Atomization energy at 298.15 K (kcal/mol): -1895.746732103
Atomization enthalpy at 298.15 K (kcal/mol): -1906.415640121
Atomization free energy at 298.15 K (kcal/mol): -1757.951403284