Molecule SMILES: CC(C)C1(C)CC1C#C
Rotational constants A, B, C (GHz): 2.12325, 1.29759, 1.05568
Dipole moment mu (Debye): 0.8069
Isotropic polarizability alpha (Bohr^3): 92.48
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0507
HOMO-LUMO gap (Hartree): 0.2882
Electronic spatial extent r2 (Bohr^2): 1305.9362
Zero-point vibrational energy (Hartree): 0.202676
Internal energy at 0 K (Hartree): -351.124029
Internal energy at 298.15 K (Hartree): -351.113401
Enthalpy at 298.15 K (Hartree): -351.112456
Free energy at 298.15 K (Hartree): -351.158905
Heat capacity at 298.15 K (cal/mol K): 40.559
Atomization energy at 0 K (kcal/mol): -2195.8165158311
Atomization energy at 298.15 K (kcal/mol): -2209.5897108721
Atomization enthalpy at 298.15 K (kcal/mol): -2222.629975401
Atomization free energy at 298.15 K (kcal/mol): -2041.9607216661