Molecule SMILES: C#CC1(CCCC1)C=O
Rotational constants A, B, C (GHz): 2.11061, 1.51238, 1.17115
Dipole moment mu (Debye): 2.1366
Isotropic polarizability alpha (Bohr^3): 81.72
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2228
Electronic spatial extent r2 (Bohr^2): 1146.3848
Zero-point vibrational energy (Hartree): 0.158423
Internal energy at 0 K (Hartree): -385.883067
Internal energy at 298.15 K (Hartree): -385.874112
Enthalpy at 298.15 K (Hartree): -385.873168
Free energy at 298.15 K (Hartree): -385.917181
Heat capacity at 298.15 K (cal/mol K): 33.551
Atomization energy at 0 K (kcal/mol): -1908.620079238
Atomization energy at 298.15 K (kcal/mol): -1919.8882583511
Atomization enthalpy at 298.15 K (kcal/mol): -1930.557166369
Atomization free energy at 298.15 K (kcal/mol): -1780.7720230871