Molecule SMILES: CC1(C#C)C2C3CC3C12
Rotational constants A, B, C (GHz): 3.84642, 1.26465, 1.10805
Dipole moment mu (Debye): 0.88
Isotropic polarizability alpha (Bohr^3): 85.7
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1139.6616
Zero-point vibrational energy (Hartree): 0.157789
Internal energy at 0 K (Hartree): -348.635838
Internal energy at 298.15 K (Hartree): -348.627453
Enthalpy at 298.15 K (Hartree): -348.626509
Free energy at 298.15 K (Hartree): -348.668412
Heat capacity at 298.15 K (cal/mol K): 33.58
Atomization energy at 0 K (kcal/mol): -1890.15750944
Atomization energy at 298.15 K (kcal/mol): -1901.7839961921
Atomization enthalpy at 298.15 K (kcal/mol): -1912.45290421
Atomization free energy at 298.15 K (kcal/mol): -1761.599113101