Molecule SMILES: CC(C)C1C(C)C1C#C
Rotational constants A, B, C (GHz): 1.97948, 1.34656, 1.00494
Dipole moment mu (Debye): 0.7438
Isotropic polarizability alpha (Bohr^3): 92.16
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2875
Electronic spatial extent r2 (Bohr^2): 1337.0357
Zero-point vibrational energy (Hartree): 0.202851
Internal energy at 0 K (Hartree): -351.123459
Internal energy at 298.15 K (Hartree): -351.112685
Enthalpy at 298.15 K (Hartree): -351.111741
Free energy at 298.15 K (Hartree): -351.158907
Heat capacity at 298.15 K (cal/mol K): 40.233
Atomization energy at 0 K (kcal/mol): -2195.4588357011
Atomization energy at 298.15 K (kcal/mol): -2209.1404144281
Atomization enthalpy at 298.15 K (kcal/mol): -2222.181306466
Atomization free energy at 298.15 K (kcal/mol): -2041.9619766841