Molecule SMILES: C#CCC1CCC2CC12
Rotational constants A, B, C (GHz): 3.85351, 1.012, 0.87989
Dipole moment mu (Debye): 0.812
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0596
HOMO-LUMO gap (Hartree): 0.3123
Electronic spatial extent r2 (Bohr^2): 1359.6286
Zero-point vibrational energy (Hartree): 0.183524
Internal energy at 0 K (Hartree): -349.927366
Internal energy at 298.15 K (Hartree): -349.918842
Enthalpy at 298.15 K (Hartree): -349.917898
Free energy at 298.15 K (Hartree): -349.96061
Heat capacity at 298.15 K (cal/mol K): 33.667
Atomization energy at 0 K (kcal/mol): -2072.7513332781
Atomization energy at 298.15 K (kcal/mol): -2086.0677017671
Atomization enthalpy at 298.15 K (kcal/mol): -2097.922601795
Atomization free energy at 298.15 K (kcal/mol): -1931.242406197