Molecule SMILES: C1COCC#CCOC1
Rotational constants A, B, C (GHz): 2.34733, 1.65897, 1.07283
Dipole moment mu (Debye): 0.1004
Isotropic polarizability alpha (Bohr^3): 78.08
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0043
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1128.5675
Zero-point vibrational energy (Hartree): 0.160546
Internal energy at 0 K (Hartree): -422.968291
Internal energy at 298.15 K (Hartree): -422.959966
Enthalpy at 298.15 K (Hartree): -422.959022
Free energy at 298.15 K (Hartree): -423.000924
Heat capacity at 298.15 K (cal/mol K): 31.798
Atomization energy at 0 K (kcal/mol): -1825.4230534911
Atomization energy at 298.15 K (kcal/mol): -1837.085935765
Atomization enthalpy at 298.15 K (kcal/mol): -1847.754843783
Atomization free energy at 298.15 K (kcal/mol): -1696.389632839