Molecule SMILES: CC1CC1(C)CC#C
Rotational constants A, B, C (GHz): 4.68411, 1.15514, 1.08911
Dipole moment mu (Debye): 0.7324
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.053
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1174.9245
Zero-point vibrational energy (Hartree): 0.174424
Internal energy at 0 K (Hartree): -311.832021
Internal energy at 298.15 K (Hartree): -311.822625
Enthalpy at 298.15 K (Hartree): -311.82168
Free energy at 298.15 K (Hartree): -311.865647
Heat capacity at 298.15 K (cal/mol K): 35.082
Atomization energy at 0 K (kcal/mol): -1916.769538621
Atomization energy at 298.15 K (kcal/mol): -1928.6495390091
Atomization enthalpy at 298.15 K (kcal/mol): -1939.911443032
Atomization free energy at 298.15 K (kcal/mol): -1784.6274383831