Molecule SMILES: CC#CC1CC1(C)C
Rotational constants A, B, C (GHz): 4.50493, 1.01054, 0.94441
Dipole moment mu (Debye): 0.2327
Isotropic polarizability alpha (Bohr^3): 86.26
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2803
Electronic spatial extent r2 (Bohr^2): 1343.7332
Zero-point vibrational energy (Hartree): 0.174514
Internal energy at 0 K (Hartree): -311.847603
Internal energy at 298.15 K (Hartree): -311.837768
Enthalpy at 298.15 K (Hartree): -311.836824
Free energy at 298.15 K (Hartree): -311.883189
Heat capacity at 298.15 K (cal/mol K): 35.119
Atomization energy at 0 K (kcal/mol): -1926.547383859
Atomization energy at 298.15 K (kcal/mol): -1938.151907796
Atomization enthalpy at 298.15 K (kcal/mol): -1949.414439328
Atomization free energy at 298.15 K (kcal/mol): -1795.6352012611