Molecule SMILES: CC1(C)CC1CCC#C
Rotational constants A, B, C (GHz): 4.21909, 0.66905, 0.63389
Dipole moment mu (Debye): 0.8949
Isotropic polarizability alpha (Bohr^3): 93.3
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): 0.0592
HOMO-LUMO gap (Hartree): 0.311
Electronic spatial extent r2 (Bohr^2): 1850.6198
Zero-point vibrational energy (Hartree): 0.202799
Internal energy at 0 K (Hartree): -351.121245
Internal energy at 298.15 K (Hartree): -351.110495
Enthalpy at 298.15 K (Hartree): -351.10955
Free energy at 298.15 K (Hartree): -351.157307
Heat capacity at 298.15 K (cal/mol K): 39.939
Atomization energy at 0 K (kcal/mol): -2194.069530775
Atomization energy at 298.15 K (kcal/mol): -2207.7661697181
Atomization enthalpy at 298.15 K (kcal/mol): -2220.806434247
Atomization free energy at 298.15 K (kcal/mol): -2040.9579622841