Molecule SMILES: O=C1C2CC1(C=C2)C#C
Rotational constants A, B, C (GHz): 2.79787, 1.59376, 1.31807
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0053
HOMO-LUMO gap (Hartree): 0.2364
Electronic spatial extent r2 (Bohr^2): 986.6135
Zero-point vibrational energy (Hartree): 0.111731
Internal energy at 0 K (Hartree): -383.442616
Internal energy at 298.15 K (Hartree): -383.43517
Enthalpy at 298.15 K (Hartree): -383.434226
Free energy at 298.15 K (Hartree): -383.474343
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1632.918352507
Atomization energy at 298.15 K (kcal/mol): -1641.5792317251
Atomization enthalpy at 298.15 K (kcal/mol): -1649.876155723
Atomization free energy at 298.15 K (kcal/mol): -1530.314355917