Molecule SMILES: CC#CC1CC(C1)(C)C
Rotational constants A, B, C (GHz): 4.31574, 0.69766, 0.67237
Dipole moment mu (Debye): 0.1666
Isotropic polarizability alpha (Bohr^3): 96.69
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.2939
Electronic spatial extent r2 (Bohr^2): 1823.6008
Zero-point vibrational energy (Hartree): 0.203425
Internal energy at 0 K (Hartree): -351.136551
Internal energy at 298.15 K (Hartree): -351.125818
Enthalpy at 298.15 K (Hartree): -351.124874
Free energy at 298.15 K (Hartree): -351.173558
Heat capacity at 298.15 K (cal/mol K): 39.146
Atomization energy at 0 K (kcal/mol): -2203.674183529
Atomization energy at 298.15 K (kcal/mol): -2217.3814901251
Atomization enthalpy at 298.15 K (kcal/mol): -2230.422382163
Atomization free energy at 298.15 K (kcal/mol): -2051.1556110431