Molecule SMILES: CC#CCC12CC1CO2
Rotational constants A, B, C (GHz): 4.45484, 0.82103, 0.76042
Dipole moment mu (Debye): 1.9296
Isotropic polarizability alpha (Bohr^3): 83.51
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0548
HOMO-LUMO gap (Hartree): 0.2854
Electronic spatial extent r2 (Bohr^2): 1551.0438
Zero-point vibrational energy (Hartree): 0.157512
Internal energy at 0 K (Hartree): -385.824302
Internal energy at 298.15 K (Hartree): -385.814911
Enthalpy at 298.15 K (Hartree): -385.813967
Free energy at 298.15 K (Hartree): -385.860647
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -1871.7445128531
Atomization energy at 298.15 K (kcal/mol): -1882.7390980421
Atomization enthalpy at 298.15 K (kcal/mol): -1893.40800606
Atomization free energy at 298.15 K (kcal/mol): -1745.296429281