Molecule SMILES: O=C1C2C3CC2(C#C)C13
Rotational constants A, B, C (GHz): 2.59234, 1.72256, 1.19859
Dipole moment mu (Debye): 3.0957
Isotropic polarizability alpha (Bohr^3): 77.06
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0004
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 1010.9568
Zero-point vibrational energy (Hartree): 0.111894
Internal energy at 0 K (Hartree): -383.398594
Internal energy at 298.15 K (Hartree): -383.39141
Enthalpy at 298.15 K (Hartree): -383.390466
Free energy at 298.15 K (Hartree): -383.430242
Heat capacity at 298.15 K (cal/mol K): 28.344
Atomization energy at 0 K (kcal/mol): -1605.2941513091
Atomization energy at 298.15 K (kcal/mol): -1614.1194378851
Atomization enthalpy at 298.15 K (kcal/mol): -1622.416361883
Atomization free energy at 298.15 K (kcal/mol): -1502.6405815081