Molecule SMILES: C#CC1CC2CCC12
Rotational constants A, B, C (GHz): 3.96831, 1.66045, 1.42651
Dipole moment mu (Debye): 0.7548
Isotropic polarizability alpha (Bohr^3): 76.97
HOMO energy (Hartree): -0.2521
LUMO energy (Hartree): 0.0483
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 929.6566
Zero-point vibrational energy (Hartree): 0.154271
Internal energy at 0 K (Hartree): -310.608893
Internal energy at 298.15 K (Hartree): -310.601532
Enthalpy at 298.15 K (Hartree): -310.600588
Free energy at 298.15 K (Hartree): -310.640634
Heat capacity at 298.15 K (cal/mol K): 28.795
Atomization energy at 0 K (kcal/mol): -1777.0973303831
Atomization energy at 298.15 K (kcal/mol): -1788.4772060981
Atomization enthalpy at 298.15 K (kcal/mol): -1798.55374562
Atomization free energy at 298.15 K (kcal/mol): -1657.143337452