Molecule SMILES: C#CCC1C2CC1CC2
Rotational constants A, B, C (GHz): 3.75614, 1.03713, 0.97546
Dipole moment mu (Debye): 0.7078
Isotropic polarizability alpha (Bohr^3): 87.53
HOMO energy (Hartree): -0.258
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3156
Electronic spatial extent r2 (Bohr^2): 1302.4362
Zero-point vibrational energy (Hartree): 0.184204
Internal energy at 0 K (Hartree): -349.912694
Internal energy at 298.15 K (Hartree): -349.904577
Enthalpy at 298.15 K (Hartree): -349.903633
Free energy at 298.15 K (Hartree): -349.945549
Heat capacity at 298.15 K (cal/mol K): 32.622
Atomization energy at 0 K (kcal/mol): -2063.54452123
Atomization energy at 298.15 K (kcal/mol): -2077.1162858821
Atomization enthalpy at 298.15 K (kcal/mol): -2088.97118591
Atomization free energy at 298.15 K (kcal/mol): -1921.7914931481