Molecule SMILES: CCC1(CCC1)CC#C
Rotational constants A, B, C (GHz): 1.97742, 1.37966, 0.99087
Dipole moment mu (Debye): 0.5819
Isotropic polarizability alpha (Bohr^3): 90.71
HOMO energy (Hartree): -0.2585
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.3107
Electronic spatial extent r2 (Bohr^2): 1326.7694
Zero-point vibrational energy (Hartree): 0.204145
Internal energy at 0 K (Hartree): -351.119661
Internal energy at 298.15 K (Hartree): -351.109594
Enthalpy at 298.15 K (Hartree): -351.10865
Free energy at 298.15 K (Hartree): -351.154594
Heat capacity at 298.15 K (cal/mol K): 38.286
Atomization energy at 0 K (kcal/mol): -2193.0755565191
Atomization energy at 298.15 K (kcal/mol): -2207.2007841091
Atomization enthalpy at 298.15 K (kcal/mol): -2220.241676147
Atomization free energy at 298.15 K (kcal/mol): -2039.255530367