Molecule SMILES: C#CCCC1(CC1)O
Rotational constants A, B, C (GHz): 5.17653, 0.98224, 0.92411
Dipole moment mu (Debye): 2.0185
Isotropic polarizability alpha (Bohr^3): 74.12
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0593
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1277.7399
Zero-point vibrational energy (Hartree): 0.150675
Internal energy at 0 K (Hartree): -347.753754
Internal energy at 298.15 K (Hartree): -347.74453
Enthalpy at 298.15 K (Hartree): -347.743585
Free energy at 298.15 K (Hartree): -347.787936
Heat capacity at 298.15 K (cal/mol K): 33.602
Atomization energy at 0 K (kcal/mol): -1731.3230588691
Atomization energy at 298.15 K (kcal/mol): -1741.5332578081
Atomization enthalpy at 298.15 K (kcal/mol): -1751.609169821
Atomization free energy at 298.15 K (kcal/mol): -1612.644791735