Molecule SMILES: C#CC12CC1C1(CC1)C2
Rotational constants A, B, C (GHz): 4.18398, 1.08362, 0.99689
Dipole moment mu (Debye): 0.793
Isotropic polarizability alpha (Bohr^3): 89
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0402
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1244.6427
Zero-point vibrational energy (Hartree): 0.158349
Internal energy at 0 K (Hartree): -348.679548
Internal energy at 298.15 K (Hartree): -348.671286
Enthalpy at 298.15 K (Hartree): -348.670342
Free energy at 298.15 K (Hartree): -348.712062
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1917.5859278301
Atomization energy at 298.15 K (kcal/mol): -1929.2895981891
Atomization enthalpy at 298.15 K (kcal/mol): -1939.958506207
Atomization free energy at 298.15 K (kcal/mol): -1788.9898809511