Molecule SMILES: CC#CCC1C(C)C1C
Rotational constants A, B, C (GHz): 3.34351, 0.74226, 0.67959
Dipole moment mu (Debye): 0.1755
Isotropic polarizability alpha (Bohr^3): 94.94
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3027
Electronic spatial extent r2 (Bohr^2): 1795.9267
Zero-point vibrational energy (Hartree): 0.203256
Internal energy at 0 K (Hartree): -351.126449
Internal energy at 298.15 K (Hartree): -351.115081
Enthalpy at 298.15 K (Hartree): -351.114137
Free energy at 298.15 K (Hartree): -351.164913
Heat capacity at 298.15 K (cal/mol K): 39.739
Atomization energy at 0 K (kcal/mol): -2197.335087611
Atomization energy at 298.15 K (kcal/mol): -2210.6439259921
Atomization enthalpy at 298.15 K (kcal/mol): -2223.68481803
Atomization free energy at 298.15 K (kcal/mol): -2045.7307957381