Molecule SMILES: OCC#CC(O)C1CC1
Rotational constants A, B, C (GHz): 2.93517, 0.72543, 0.6214
Dipole moment mu (Debye): 1.5237
Isotropic polarizability alpha (Bohr^3): 81.24
HOMO energy (Hartree): -0.2568
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1804.7005
Zero-point vibrational energy (Hartree): 0.157073
Internal energy at 0 K (Hartree): -422.966268
Internal energy at 298.15 K (Hartree): -422.955881
Enthalpy at 298.15 K (Hartree): -422.954937
Free energy at 298.15 K (Hartree): -423.003491
Heat capacity at 298.15 K (cal/mol K): 36.359
Atomization energy at 0 K (kcal/mol): -1824.1536027841
Atomization energy at 298.15 K (kcal/mol): -1834.5225615
Atomization enthalpy at 298.15 K (kcal/mol): -1845.191469518
Atomization free energy at 298.15 K (kcal/mol): -1698.000448442