Molecule SMILES: CCC1C(C)C1CC#C
Rotational constants A, B, C (GHz): 3.28126, 0.85013, 0.77666
Dipole moment mu (Debye): 0.7897
Isotropic polarizability alpha (Bohr^3): 91.96
HOMO energy (Hartree): -0.2535
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1590.1532
Zero-point vibrational energy (Hartree): 0.203386
Internal energy at 0 K (Hartree): -351.115201
Internal energy at 298.15 K (Hartree): -351.104404
Enthalpy at 298.15 K (Hartree): -351.10346
Free energy at 298.15 K (Hartree): -351.151567
Heat capacity at 298.15 K (cal/mol K): 39.554
Atomization energy at 0 K (kcal/mol): -2190.2768663791
Atomization energy at 298.15 K (kcal/mol): -2203.9440123991
Atomization enthalpy at 298.15 K (kcal/mol): -2216.984904437
Atomization free energy at 298.15 K (kcal/mol): -2037.3560606241