Molecule SMILES: C#CC12CC1C=CC2
Rotational constants A, B, C (GHz): 4.42546, 1.7239, 1.47802
Dipole moment mu (Debye): 0.7564
Isotropic polarizability alpha (Bohr^3): 76.41
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.2433
Electronic spatial extent r2 (Bohr^2): 875.4116
Zero-point vibrational energy (Hartree): 0.13083
Internal energy at 0 K (Hartree): -309.434119
Internal energy at 298.15 K (Hartree): -309.427207
Enthalpy at 298.15 K (Hartree): -309.426263
Free energy at 298.15 K (Hartree): -309.464802
Heat capacity at 298.15 K (cal/mol K): 27.735
Atomization energy at 0 K (kcal/mol): -1667.767692331
Atomization energy at 298.15 K (kcal/mol): -1677.6522140991
Atomization enthalpy at 298.15 K (kcal/mol): -1686.542761611
Atomization free energy at 298.15 K (kcal/mol): -1560.5207566501