Molecule SMILES: CCC12CC1C(C2)C#C
Rotational constants A, B, C (GHz): 3.41675, 0.98575, 0.89047
Dipole moment mu (Debye): 0.8591
Isotropic polarizability alpha (Bohr^3): 89.47
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0521
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1404.9504
Zero-point vibrational energy (Hartree): 0.18126
Internal energy at 0 K (Hartree): -349.899971
Internal energy at 298.15 K (Hartree): -349.890696
Enthalpy at 298.15 K (Hartree): -349.889751
Free energy at 298.15 K (Hartree): -349.934057
Heat capacity at 298.15 K (cal/mol K): 35.65
Atomization energy at 0 K (kcal/mol): -2055.560724223
Atomization energy at 298.15 K (kcal/mol): -2068.4058334531
Atomization enthalpy at 298.15 K (kcal/mol): -2080.260105972
Atomization free energy at 298.15 K (kcal/mol): -1914.5801597201