Molecule SMILES: CC#CCC1CC(C)C1
Rotational constants A, B, C (GHz): 4.47017, 0.62468, 0.5785
Dipole moment mu (Debye): 0.2617
Isotropic polarizability alpha (Bohr^3): 95.59
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.3012
Electronic spatial extent r2 (Bohr^2): 2019.0245
Zero-point vibrational energy (Hartree): 0.20411
Internal energy at 0 K (Hartree): -351.133401
Internal energy at 298.15 K (Hartree): -351.122713
Enthalpy at 298.15 K (Hartree): -351.121769
Free energy at 298.15 K (Hartree): -351.17124
Heat capacity at 298.15 K (cal/mol K): 38.092
Atomization energy at 0 K (kcal/mol): -2201.697530179
Atomization energy at 298.15 K (kcal/mol): -2215.4330746801
Atomization enthalpy at 298.15 K (kcal/mol): -2228.473966718
Atomization free energy at 298.15 K (kcal/mol): -2049.7010451811