Molecule SMILES: CC1C2CC(C#C)C12C
Rotational constants A, B, C (GHz): 2.08076, 1.45995, 1.29988
Dipole moment mu (Debye): 0.7891
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.0492
HOMO-LUMO gap (Hartree): 0.2953
Electronic spatial extent r2 (Bohr^2): 1159.5897
Zero-point vibrational energy (Hartree): 0.180903
Internal energy at 0 K (Hartree): -349.900662
Internal energy at 298.15 K (Hartree): -349.891222
Enthalpy at 298.15 K (Hartree): -349.890278
Free energy at 298.15 K (Hartree): -349.934229
Heat capacity at 298.15 K (cal/mol K): 36.422
Atomization energy at 0 K (kcal/mol): -2055.9943329421
Atomization energy at 298.15 K (kcal/mol): -2068.7359031871
Atomization enthalpy at 298.15 K (kcal/mol): -2080.590803215
Atomization free energy at 298.15 K (kcal/mol): -1914.6880912681