Molecule SMILES: CC1C2CCC(C#C)C12
Rotational constants A, B, C (GHz): 2.44596, 1.44734, 1.19127
Dipole moment mu (Debye): 0.8132
Isotropic polarizability alpha (Bohr^3): 87.19
HOMO energy (Hartree): -0.251
LUMO energy (Hartree): 0.0599
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1152.1928
Zero-point vibrational energy (Hartree): 0.183083
Internal energy at 0 K (Hartree): -349.923549
Internal energy at 298.15 K (Hartree): -349.914634
Enthalpy at 298.15 K (Hartree): -349.91369
Free energy at 298.15 K (Hartree): -349.957101
Heat capacity at 298.15 K (cal/mol K): 34.448
Atomization energy at 0 K (kcal/mol): -2070.356131425
Atomization energy at 298.15 K (kcal/mol): -2083.4271438951
Atomization enthalpy at 298.15 K (kcal/mol): -2095.282043923
Atomization free energy at 298.15 K (kcal/mol): -1929.0404771161