Molecule SMILES: C#CCC1C2CCC12
Rotational constants A, B, C (GHz): 4.83127, 1.26451, 1.22104
Dipole moment mu (Debye): 0.931
Isotropic polarizability alpha (Bohr^3): 76.9
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3083
Electronic spatial extent r2 (Bohr^2): 1054.1409
Zero-point vibrational energy (Hartree): 0.153666
Internal energy at 0 K (Hartree): -310.602386
Internal energy at 298.15 K (Hartree): -310.594674
Enthalpy at 298.15 K (Hartree): -310.59373
Free energy at 298.15 K (Hartree): -310.634812
Heat capacity at 298.15 K (cal/mol K): 29.612
Atomization energy at 0 K (kcal/mol): -1773.0141293201
Atomization energy at 298.15 K (kcal/mol): -1784.1737493761
Atomization enthalpy at 298.15 K (kcal/mol): -1794.250288898
Atomization free energy at 298.15 K (kcal/mol): -1653.4899800541