Molecule SMILES: C#CC1C2CC1C21CC1
Rotational constants A, B, C (GHz): 4.7945, 1.08467, 1.00069
Dipole moment mu (Debye): 0.6968
Isotropic polarizability alpha (Bohr^3): 87.95
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2991
Electronic spatial extent r2 (Bohr^2): 1226.2585
Zero-point vibrational energy (Hartree): 0.158923
Internal energy at 0 K (Hartree): -348.647947
Internal energy at 298.15 K (Hartree): -348.640068
Enthalpy at 298.15 K (Hartree): -348.639123
Free energy at 298.15 K (Hartree): -348.679953
Heat capacity at 298.15 K (cal/mol K): 31.983
Atomization energy at 0 K (kcal/mol): -1897.756015921
Atomization energy at 298.15 K (kcal/mol): -1909.7000222271
Atomization enthalpy at 298.15 K (kcal/mol): -1920.368302736
Atomization free energy at 298.15 K (kcal/mol): -1768.8411944701