Molecule SMILES: CC#CC1C(C)CC1C
Rotational constants A, B, C (GHz): 1.98775, 1.2053, 0.85176
Dipole moment mu (Debye): 0.1376
Isotropic polarizability alpha (Bohr^3): 95.14
HOMO energy (Hartree): -0.2363
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.2926
Electronic spatial extent r2 (Bohr^2): 1491.0222
Zero-point vibrational energy (Hartree): 0.203766
Internal energy at 0 K (Hartree): -351.135932
Internal energy at 298.15 K (Hartree): -351.125096
Enthalpy at 298.15 K (Hartree): -351.124152
Free energy at 298.15 K (Hartree): -351.173356
Heat capacity at 298.15 K (cal/mol K): 38.824
Atomization energy at 0 K (kcal/mol): -2203.2857554581
Atomization energy at 298.15 K (kcal/mol): -2216.9284286271
Atomization enthalpy at 298.15 K (kcal/mol): -2229.969320665
Atomization free energy at 298.15 K (kcal/mol): -2051.0288542251