Molecule SMILES: CC1(CCCO1)C#C
Rotational constants A, B, C (GHz): 2.77771, 1.96453, 1.63909
Dipole moment mu (Debye): 1.4423
Isotropic polarizability alpha (Bohr^3): 72.67
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.046
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 899.7006
Zero-point vibrational energy (Hartree): 0.152865
Internal energy at 0 K (Hartree): -347.781569
Internal energy at 298.15 K (Hartree): -347.773216
Enthalpy at 298.15 K (Hartree): -347.772272
Free energy at 298.15 K (Hartree): -347.81466
Heat capacity at 298.15 K (cal/mol K): 31.05
Atomization energy at 0 K (kcal/mol): -1748.777221704
Atomization energy at 298.15 K (kcal/mol): -1759.5339809821
Atomization enthalpy at 298.15 K (kcal/mol): -1769.610520504
Atomization free energy at 298.15 K (kcal/mol): -1629.4143422511