Molecule SMILES: C#CCOC1CC(=O)C1
Rotational constants A, B, C (GHz): 6.70006, 0.66291, 0.64122
Dipole moment mu (Debye): 2.6692
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2461
LUMO energy (Hartree): -0.0247
HOMO-LUMO gap (Hartree): 0.2214
Electronic spatial extent r2 (Bohr^2): 1684.7579
Zero-point vibrational energy (Hartree): 0.132124
Internal energy at 0 K (Hartree): -421.781688
Internal energy at 298.15 K (Hartree): -421.77249
Enthalpy at 298.15 K (Hartree): -421.771546
Free energy at 298.15 K (Hartree): -421.816814
Heat capacity at 298.15 K (cal/mol K): 33.117
Atomization energy at 0 K (kcal/mol): -1708.670611478
Atomization energy at 298.15 K (kcal/mol): -1718.0085729071
Atomization enthalpy at 298.15 K (kcal/mol): -1727.491488915
Atomization free energy at 298.15 K (kcal/mol): -1594.5725325351