Molecule SMILES: CC1COCC1CC#C
Rotational constants A, B, C (GHz): 2.67615, 1.15396, 0.90577
Dipole moment mu (Debye): 1.8345
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.055
HOMO-LUMO gap (Hartree): 0.2992
Electronic spatial extent r2 (Bohr^2): 1342.2274
Zero-point vibrational energy (Hartree): 0.182097
Internal energy at 0 K (Hartree): -387.063811
Internal energy at 298.15 K (Hartree): -387.054341
Enthalpy at 298.15 K (Hartree): -387.053396
Free energy at 298.15 K (Hartree): -387.098499
Heat capacity at 298.15 K (cal/mol K): 35.228
Atomization energy at 0 K (kcal/mol): -2021.69594602
Atomization energy at 298.15 K (kcal/mol): -2034.4180634861
Atomization enthalpy at 298.15 K (kcal/mol): -2046.272336005
Atomization free energy at 298.15 K (kcal/mol): -1880.837118263