Molecule SMILES: C#CCC1(CC1)OC=O
Rotational constants A, B, C (GHz): 2.03175, 1.31882, 0.92017
Dipole moment mu (Debye): 4.0175
Isotropic polarizability alpha (Bohr^3): 74.77
HOMO energy (Hartree): -0.2707
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2711
Electronic spatial extent r2 (Bohr^2): 1282.302
Zero-point vibrational energy (Hartree): 0.1326
Internal energy at 0 K (Hartree): -421.795351
Internal energy at 298.15 K (Hartree): -421.786073
Enthalpy at 298.15 K (Hartree): -421.785129
Free energy at 298.15 K (Hartree): -421.830034
Heat capacity at 298.15 K (cal/mol K): 33.631
Atomization energy at 0 K (kcal/mol): -1717.244266945
Atomization energy at 298.15 K (kcal/mol): -1726.532027654
Atomization enthalpy at 298.15 K (kcal/mol): -1736.014943662
Atomization free energy at 298.15 K (kcal/mol): -1602.868201515