Molecule SMILES: C#CC1(CC1)C2CCC2
Rotational constants A, B, C (GHz): 2.43703, 1.30156, 1.06202
Dipole moment mu (Debye): 0.6575
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1249.8412
Zero-point vibrational energy (Hartree): 0.181911
Internal energy at 0 K (Hartree): -349.900249
Internal energy at 298.15 K (Hartree): -349.891226
Enthalpy at 298.15 K (Hartree): -349.890282
Free energy at 298.15 K (Hartree): -349.934014
Heat capacity at 298.15 K (cal/mol K): 35.051
Atomization energy at 0 K (kcal/mol): -2055.735171725
Atomization energy at 298.15 K (kcal/mol): -2068.7384132231
Atomization enthalpy at 298.15 K (kcal/mol): -2080.593313251
Atomization free energy at 298.15 K (kcal/mol): -1914.5531768331