Molecule SMILES: CC(=O)C#CCC1CC1
Rotational constants A, B, C (GHz): 4.79957, 0.58306, 0.54863
Dipole moment mu (Debye): 3.4455
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): -0.0433
HOMO-LUMO gap (Hartree): 0.2083
Electronic spatial extent r2 (Bohr^2): 2040.3038
Zero-point vibrational energy (Hartree): 0.156749
Internal energy at 0 K (Hartree): -385.870558
Internal energy at 298.15 K (Hartree): -385.860447
Enthalpy at 298.15 K (Hartree): -385.859503
Free energy at 298.15 K (Hartree): -385.908078
Heat capacity at 298.15 K (cal/mol K): 35.054
Atomization energy at 0 K (kcal/mol): -1900.7705691571
Atomization energy at 298.15 K (kcal/mol): -1911.313347866
Atomization enthalpy at 298.15 K (kcal/mol): -1921.982255884
Atomization free energy at 298.15 K (kcal/mol): -1775.05980866