Molecule SMILES: C#CCC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.6178, 1.01943, 0.95292
Dipole moment mu (Debye): 0.7784
Isotropic polarizability alpha (Bohr^3): 87.08
HOMO energy (Hartree): -0.2571
LUMO energy (Hartree): 0.0557
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1320.3969
Zero-point vibrational energy (Hartree): 0.183467
Internal energy at 0 K (Hartree): -349.923074
Internal energy at 298.15 K (Hartree): -349.914504
Enthalpy at 298.15 K (Hartree): -349.91356
Free energy at 298.15 K (Hartree): -349.956409
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -2070.05806465
Atomization energy at 298.15 K (kcal/mol): -2083.3455677251
Atomization enthalpy at 298.15 K (kcal/mol): -2095.200467753
Atomization free energy at 298.15 K (kcal/mol): -1928.6062408881