Molecule SMILES: CCC1(CC1C)C#CC
Rotational constants A, B, C (GHz): 2.09629, 1.02315, 0.79181
Dipole moment mu (Debye): 0.2412
Isotropic polarizability alpha (Bohr^3): 96.85
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.063
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1607.1361
Zero-point vibrational energy (Hartree): 0.202995
Internal energy at 0 K (Hartree): -351.133037
Internal energy at 298.15 K (Hartree): -351.121742
Enthalpy at 298.15 K (Hartree): -351.120798
Free energy at 298.15 K (Hartree): -351.170506
Heat capacity at 298.15 K (cal/mol K): 40.151
Atomization energy at 0 K (kcal/mol): -2201.469116903
Atomization energy at 298.15 K (kcal/mol): -2214.8237634411
Atomization enthalpy at 298.15 K (kcal/mol): -2227.864655479
Atomization free energy at 298.15 K (kcal/mol): -2049.240453575