Molecule SMILES: C#CCC12CC1CC=C2
Rotational constants A, B, C (GHz): 3.87241, 1.10292, 0.98478
Dipole moment mu (Debye): 0.7814
Isotropic polarizability alpha (Bohr^3): 86.11
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0207
HOMO-LUMO gap (Hartree): 0.2497
Electronic spatial extent r2 (Bohr^2): 1246.7015
Zero-point vibrational energy (Hartree): 0.159105
Internal energy at 0 K (Hartree): -348.719843
Internal energy at 298.15 K (Hartree): -348.711567
Enthalpy at 298.15 K (Hartree): -348.710623
Free energy at 298.15 K (Hartree): -348.752815
Heat capacity at 298.15 K (cal/mol K): 32.562
Atomization energy at 0 K (kcal/mol): -1942.8714029851
Atomization energy at 298.15 K (kcal/mol): -1954.5662882181
Atomization enthalpy at 298.15 K (kcal/mol): -1965.235196236
Atomization free energy at 298.15 K (kcal/mol): -1814.5627552281