Molecule SMILES: C#CC1CC2CCC2=C1
Rotational constants A, B, C (GHz): 4.33643, 1.047, 0.95178
Dipole moment mu (Debye): 1.1432
Isotropic polarizability alpha (Bohr^3): 89.14
HOMO energy (Hartree): -0.2303
LUMO energy (Hartree): 0.0139
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1277.1102
Zero-point vibrational energy (Hartree): 0.159742
Internal energy at 0 K (Hartree): -348.704723
Internal energy at 298.15 K (Hartree): -348.696724
Enthalpy at 298.15 K (Hartree): -348.695779
Free energy at 298.15 K (Hartree): -348.737217
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1933.383466905
Atomization energy at 298.15 K (kcal/mol): -1945.2521721311
Atomization enthalpy at 298.15 K (kcal/mol): -1955.92045264
Atomization free energy at 298.15 K (kcal/mol): -1804.774869846