Molecule SMILES: CCC1CC(=O)C1C#C
Rotational constants A, B, C (GHz): 2.01014, 1.37735, 0.92699
Dipole moment mu (Debye): 2.8457
Isotropic polarizability alpha (Bohr^3): 82.57
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2149
Electronic spatial extent r2 (Bohr^2): 1308.4954
Zero-point vibrational energy (Hartree): 0.156433
Internal energy at 0 K (Hartree): -385.869429
Internal energy at 298.15 K (Hartree): -385.859884
Enthalpy at 298.15 K (Hartree): -385.85894
Free energy at 298.15 K (Hartree): -385.90424
Heat capacity at 298.15 K (cal/mol K): 35.173
Atomization energy at 0 K (kcal/mol): -1900.0621114961
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): -1772.6514291181