Molecule SMILES: CC1C2C(C)C1C2C#C
Rotational constants A, B, C (GHz): 3.22145, 1.177, 0.9705
Dipole moment mu (Debye): 0.8128
Isotropic polarizability alpha (Bohr^3): 90.76
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2987
Electronic spatial extent r2 (Bohr^2): 1288.3306
Zero-point vibrational energy (Hartree): 0.181227
Internal energy at 0 K (Hartree): -349.865493
Internal energy at 298.15 K (Hartree): -349.856123
Enthalpy at 298.15 K (Hartree): -349.855178
Free energy at 298.15 K (Hartree): -349.89978
Heat capacity at 298.15 K (cal/mol K): 35.645
Atomization energy at 0 K (kcal/mol): -2033.9254689211
Atomization energy at 298.15 K (kcal/mol): -2046.7109647961
Atomization enthalpy at 298.15 K (kcal/mol): -2058.565237315
Atomization free energy at 298.15 K (kcal/mol): -1893.0710337271