Molecule SMILES: C#CC1C2CC1CCC2
Rotational constants A, B, C (GHz): 3.5401, 1.22377, 1.12512
Dipole moment mu (Debye): 0.96
Isotropic polarizability alpha (Bohr^3): 88.04
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0541
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1176.2096
Zero-point vibrational energy (Hartree): 0.184962
Internal energy at 0 K (Hartree): -349.925222
Internal energy at 298.15 K (Hartree): -349.917319
Enthalpy at 298.15 K (Hartree): -349.916375
Free energy at 298.15 K (Hartree): -349.957237
Heat capacity at 298.15 K (cal/mol K): 32.364
Atomization energy at 0 K (kcal/mol): -2071.4059539821
Atomization energy at 298.15 K (kcal/mol): -2085.1120055601
Atomization enthalpy at 298.15 K (kcal/mol): -2096.966905588
Atomization free energy at 298.15 K (kcal/mol): -1929.1258183401