Molecule SMILES: C#CC1CC2CC(C2)C1
Rotational constants A, B, C (GHz): 3.67635, 1.17187, 1.06919
Dipole moment mu (Debye): 0.8624
Isotropic polarizability alpha (Bohr^3): 87.71
HOMO energy (Hartree): -0.2542
LUMO energy (Hartree): 0.0581
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1205.1717
Zero-point vibrational energy (Hartree): 0.185059
Internal energy at 0 K (Hartree): -349.923263
Internal energy at 298.15 K (Hartree): -349.915434
Enthalpy at 298.15 K (Hartree): -349.91449
Free energy at 298.15 K (Hartree): -349.95532
Heat capacity at 298.15 K (cal/mol K): 32.237
Atomization energy at 0 K (kcal/mol): -2070.1766638511
Atomization energy at 298.15 K (kcal/mol): -2083.9291510951
Atomization enthalpy at 298.15 K (kcal/mol): -2095.784051123
Atomization free energy at 298.15 K (kcal/mol): -1927.922883587