Molecule SMILES: OCC#CCC1CO1
Rotational constants A, B, C (GHz): 8.04034, 0.68784, 0.66435
Dipole moment mu (Debye): 2.6155
Isotropic polarizability alpha (Bohr^3): 70.34
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0317
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1644.8902
Zero-point vibrational energy (Hartree): 0.12863
Internal energy at 0 K (Hartree): -383.675908
Internal energy at 298.15 K (Hartree): -383.666977
Enthalpy at 298.15 K (Hartree): -383.666033
Free energy at 298.15 K (Hartree): -383.711545
Heat capacity at 298.15 K (cal/mol K): 30.233
Atomization energy at 0 K (kcal/mol): -1546.1407604061
Atomization energy at 298.15 K (kcal/mol): -1554.757086485
Atomization enthalpy at 298.15 K (kcal/mol): -1563.647633997
Atomization free energy at 298.15 K (kcal/mol): -1441.4904569671