Molecule SMILES: C#CC12CCC(CC1)C2
Rotational constants A, B, C (GHz): 3.14572, 1.39029, 1.2427
Dipole moment mu (Debye): 0.8738
Isotropic polarizability alpha (Bohr^3): 87.55
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0562
HOMO-LUMO gap (Hartree): 0.3072
Electronic spatial extent r2 (Bohr^2): 1103.6436
Zero-point vibrational energy (Hartree): 0.185271
Internal energy at 0 K (Hartree): -349.951878
Internal energy at 298.15 K (Hartree): -349.944062
Enthalpy at 298.15 K (Hartree): -349.943118
Free energy at 298.15 K (Hartree): -349.983771
Heat capacity at 298.15 K (cal/mol K): 32.328
Atomization energy at 0 K (kcal/mol): -2088.1328338861
Atomization energy at 298.15 K (kcal/mol): -2101.893478747
Atomization enthalpy at 298.15 K (kcal/mol): -2113.748378775
Atomization free energy at 298.15 K (kcal/mol): -1945.7761421461