Molecule SMILES: CC#CCCC1CC1C
Rotational constants A, B, C (GHz): 4.24344, 0.551, 0.51279
Dipole moment mu (Debye): 0.2464
Isotropic polarizability alpha (Bohr^3): 96.02
HOMO energy (Hartree): -0.2378
LUMO energy (Hartree): 0.065
HOMO-LUMO gap (Hartree): 0.3028
Electronic spatial extent r2 (Bohr^2): 2233.1705
Zero-point vibrational energy (Hartree): 0.203626
Internal energy at 0 K (Hartree): -351.128178
Internal energy at 298.15 K (Hartree): -351.117016
Enthalpy at 298.15 K (Hartree): -351.116072
Free energy at 298.15 K (Hartree): -351.16698
Heat capacity at 298.15 K (cal/mol K): 39.038
Atomization energy at 0 K (kcal/mol): -2198.420050672
Atomization energy at 298.15 K (kcal/mol): -2211.8581559071
Atomization enthalpy at 298.15 K (kcal/mol): -2224.899047945
Atomization free energy at 298.15 K (kcal/mol): -2047.0278568411