Molecule SMILES: CC#CC1CCC(C)=C1
Rotational constants A, B, C (GHz): 4.03487, 0.75, 0.67406
Dipole moment mu (Debye): 0.3592
Isotropic polarizability alpha (Bohr^3): 95.65
HOMO energy (Hartree): -0.2273
LUMO energy (Hartree): 0.0293
HOMO-LUMO gap (Hartree): 0.2566
Electronic spatial extent r2 (Bohr^2): 1758.8141
Zero-point vibrational energy (Hartree): 0.181532
Internal energy at 0 K (Hartree): -349.956743
Internal energy at 298.15 K (Hartree): -349.946653
Enthalpy at 298.15 K (Hartree): -349.945709
Free energy at 298.15 K (Hartree): -349.993665
Heat capacity at 298.15 K (cal/mol K): 35.938
Atomization energy at 0 K (kcal/mol): -2091.1856651711
Atomization energy at 298.15 K (kcal/mol): -2103.5193545661
Atomization enthalpy at 298.15 K (kcal/mol): -2115.374254594
Atomization free energy at 298.15 K (kcal/mol): -1951.9847161921