Molecule SMILES: CC1(CCCC1=O)C#C
Rotational constants A, B, C (GHz): 1.95431, 1.6238, 1.39459
Dipole moment mu (Debye): 2.6141
Isotropic polarizability alpha (Bohr^3): 80.97
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0242
HOMO-LUMO gap (Hartree): 0.2117
Electronic spatial extent r2 (Bohr^2): 1085.8029
Zero-point vibrational energy (Hartree): 0.157842
Internal energy at 0 K (Hartree): -385.896639
Internal energy at 298.15 K (Hartree): -385.887553
Enthalpy at 298.15 K (Hartree): -385.886609
Free energy at 298.15 K (Hartree): -385.930183
Heat capacity at 298.15 K (cal/mol K): 34.583
Atomization energy at 0 K (kcal/mol): -1917.1366313861
Atomization energy at 298.15 K (kcal/mol): -1928.3226068201
Atomization enthalpy at 298.15 K (kcal/mol): -1938.991514838
Atomization free energy at 298.15 K (kcal/mol): -1788.9308951051