Molecule SMILES: CCC1(CC#C)CC1C
Rotational constants A, B, C (GHz): 1.82384, 1.28064, 0.99102
Dipole moment mu (Debye): 0.5711
Isotropic polarizability alpha (Bohr^3): 91.28
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.3101
Electronic spatial extent r2 (Bohr^2): 1381.4187
Zero-point vibrational energy (Hartree): 0.20303
Internal energy at 0 K (Hartree): -351.11913
Internal energy at 298.15 K (Hartree): -351.108419
Enthalpy at 298.15 K (Hartree): -351.107475
Free energy at 298.15 K (Hartree): -351.155035
Heat capacity at 298.15 K (cal/mol K): 39.903
Atomization energy at 0 K (kcal/mol): -2192.74234924
Atomization energy at 298.15 K (kcal/mol): -2206.4634610341
Atomization enthalpy at 298.15 K (kcal/mol): -2219.504353072
Atomization free energy at 298.15 K (kcal/mol): -2039.5322618361