Molecule SMILES: CC1C2CCC1(O2)C#C
Rotational constants A, B, C (GHz): 2.60232, 1.50847, 1.28768
Dipole moment mu (Debye): 1.9291
Isotropic polarizability alpha (Bohr^3): 81.42
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2688
Electronic spatial extent r2 (Bohr^2): 1076.5057
Zero-point vibrational energy (Hartree): 0.158986
Internal energy at 0 K (Hartree): -385.841805
Internal energy at 298.15 K (Hartree): -385.833589
Enthalpy at 298.15 K (Hartree): -385.832645
Free energy at 298.15 K (Hartree): -385.874149
Heat capacity at 298.15 K (cal/mol K): 32.681
Atomization energy at 0 K (kcal/mol): -1882.7278028801
Atomization energy at 298.15 K (kcal/mol): -1894.4597111441
Atomization enthalpy at 298.15 K (kcal/mol): -1905.128619162
Atomization free energy at 298.15 K (kcal/mol): -1753.7690557991