Molecule SMILES: CC1(CC1)C#CCC=O
Rotational constants A, B, C (GHz): 4.02641, 0.6257, 0.59241
Dipole moment mu (Debye): 2.8369
Isotropic polarizability alpha (Bohr^3): 87.67
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.026
HOMO-LUMO gap (Hartree): 0.2103
Electronic spatial extent r2 (Bohr^2): 1905.8657
Zero-point vibrational energy (Hartree): 0.156082
Internal energy at 0 K (Hartree): -385.864551
Internal energy at 298.15 K (Hartree): -385.854398
Enthalpy at 298.15 K (Hartree): -385.853454
Free energy at 298.15 K (Hartree): -385.902124
Heat capacity at 298.15 K (cal/mol K): 35.557
Atomization energy at 0 K (kcal/mol): -1897.0011225941
Atomization energy at 298.15 K (kcal/mol): -1907.5175459251
Atomization enthalpy at 298.15 K (kcal/mol): -1918.186453943
Atomization free energy at 298.15 K (kcal/mol): -1771.3236200741