Molecule SMILES: C#CCCC(=O)C1CC1
Rotational constants A, B, C (GHz): 5.81373, 0.65457, 0.6212
Dipole moment mu (Debye): 2.5473
Isotropic polarizability alpha (Bohr^3): 83.64
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): -0.015
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1793.6842
Zero-point vibrational energy (Hartree): 0.156735
Internal energy at 0 K (Hartree): -385.86965
Internal energy at 298.15 K (Hartree): -385.859884
Enthalpy at 298.15 K (Hartree): -385.85894
Free energy at 298.15 K (Hartree): -385.905639
Heat capacity at 298.15 K (cal/mol K): 35.029
Atomization energy at 0 K (kcal/mol): -1900.200790985
Atomization energy at 298.15 K (kcal/mol): -1910.9600602991
Atomization enthalpy at 298.15 K (kcal/mol): -1921.628968317
Atomization free energy at 298.15 K (kcal/mol): -1773.529314209