Molecule SMILES: CCC1(CC1)C(C)C#C
Rotational constants A, B, C (GHz): 2.27851, 1.24619, 1.02278
Dipole moment mu (Debye): 0.6261
Isotropic polarizability alpha (Bohr^3): 90.94
HOMO energy (Hartree): -0.2554
LUMO energy (Hartree): 0.0543
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1322.7655
Zero-point vibrational energy (Hartree): 0.20333
Internal energy at 0 K (Hartree): -351.116727
Internal energy at 298.15 K (Hartree): -351.106263
Enthalpy at 298.15 K (Hartree): -351.105319
Free energy at 298.15 K (Hartree): -351.151935
Heat capacity at 298.15 K (cal/mol K): 39.759
Atomization energy at 0 K (kcal/mol): -2191.2344451131
Atomization energy at 298.15 K (kcal/mol): -2205.1105516301
Atomization enthalpy at 298.15 K (kcal/mol): -2218.151443668
Atomization free energy at 298.15 K (kcal/mol): -2037.586983936