Molecule SMILES: CCC1(CCCC1)C#C
Rotational constants A, B, C (GHz): 2.25249, 1.34083, 1.13544
Dipole moment mu (Debye): 0.5435
Isotropic polarizability alpha (Bohr^3): 90.27
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): 0.0568
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1256.0789
Zero-point vibrational energy (Hartree): 0.205637
Internal energy at 0 K (Hartree): -351.146382
Internal energy at 298.15 K (Hartree): -351.136539
Enthalpy at 298.15 K (Hartree): -351.135595
Free energy at 298.15 K (Hartree): -351.181046
Heat capacity at 298.15 K (cal/mol K): 37.463
Atomization energy at 0 K (kcal/mol): -2209.8432245081
Atomization energy at 298.15 K (kcal/mol): -2224.1090141141
Atomization enthalpy at 298.15 K (kcal/mol): -2237.149906152
Atomization free energy at 298.15 K (kcal/mol): -2055.854398435