Molecule SMILES: C#CC1CC=C2CCC12
Rotational constants A, B, C (GHz): 2.54406, 1.60056, 1.19812
Dipole moment mu (Debye): 0.4994
Isotropic polarizability alpha (Bohr^3): 87.11
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.2442
Electronic spatial extent r2 (Bohr^2): 1090.722
Zero-point vibrational energy (Hartree): 0.159797
Internal energy at 0 K (Hartree): -348.704332
Internal energy at 298.15 K (Hartree): -348.696352
Enthalpy at 298.15 K (Hartree): -348.695408
Free energy at 298.15 K (Hartree): -348.736811
Heat capacity at 298.15 K (cal/mol K): 31.665
Atomization energy at 0 K (kcal/mol): -1933.1381108861
Atomization energy at 298.15 K (kcal/mol): -1945.0187387831
Atomization enthalpy at 298.15 K (kcal/mol): -1955.687646801
Atomization free energy at 298.15 K (kcal/mol): -1804.520101192