Molecule SMILES: C#CC12CCC1O2
Rotational constants A, B, C (GHz): 6.4676, 2.122, 1.85305
Dipole moment mu (Debye): 1.885
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0194
HOMO-LUMO gap (Hartree): 0.2638
Electronic spatial extent r2 (Bohr^2): 690.8584
Zero-point vibrational energy (Hartree): 0.100677
Internal energy at 0 K (Hartree): -307.243079
Internal energy at 298.15 K (Hartree): -307.236869
Enthalpy at 298.15 K (Hartree): -307.235925
Free energy at 298.15 K (Hartree): -307.27285
Heat capacity at 298.15 K (cal/mol K): 23.691
Atomization energy at 0 K (kcal/mol): -1315.4031910701
Atomization energy at 298.15 K (kcal/mol): -1323.0613109061
Atomization enthalpy at 298.15 K (kcal/mol): -1330.173497912
Atomization free energy at 298.15 K (kcal/mol): -1229.826023686