Molecule SMILES: CC#CC(C)CC1CC1
Rotational constants A, B, C (GHz): 3.99985, 0.64659, 0.58671
Dipole moment mu (Debye): 0.0927
Isotropic polarizability alpha (Bohr^3): 95.7
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0647
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1981.0113
Zero-point vibrational energy (Hartree): 0.203789
Internal energy at 0 K (Hartree): -351.126125
Internal energy at 298.15 K (Hartree): -351.115125
Enthalpy at 298.15 K (Hartree): -351.11418
Free energy at 298.15 K (Hartree): -351.164444
Heat capacity at 298.15 K (cal/mol K): 38.983
Atomization energy at 0 K (kcal/mol): -2197.131774695
Atomization energy at 298.15 K (kcal/mol): -2210.6715363881
Atomization enthalpy at 298.15 K (kcal/mol): -2223.711800917
Atomization free energy at 298.15 K (kcal/mol): -2045.4364940171