Molecule SMILES: CC12CCC(O1)C2C#C
Rotational constants A, B, C (GHz): 2.82393, 1.53162, 1.2178
Dipole moment mu (Debye): 1.6402
Isotropic polarizability alpha (Bohr^3): 81.28
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2945
Electronic spatial extent r2 (Bohr^2): 1080.5963
Zero-point vibrational energy (Hartree): 0.158674
Internal energy at 0 K (Hartree): -385.84627
Internal energy at 298.15 K (Hartree): -385.838023
Enthalpy at 298.15 K (Hartree): -385.837078
Free energy at 298.15 K (Hartree): -385.878565
Heat capacity at 298.15 K (cal/mol K): 32.823
Atomization energy at 0 K (kcal/mol): -1885.5296305651
Atomization energy at 298.15 K (kcal/mol): -1897.2420860501
Atomization enthalpy at 298.15 K (kcal/mol): -1907.910366559
Atomization free energy at 298.15 K (kcal/mol): -1756.540135543