Molecule SMILES: OCC1CC2OC12C#C
Rotational constants A, B, C (GHz): 2.71295, 1.21911, 0.97365
Dipole moment mu (Debye): 0.7811
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.018
HOMO-LUMO gap (Hartree): 0.2627
Electronic spatial extent r2 (Bohr^2): 1225.48
Zero-point vibrational energy (Hartree): 0.133576
Internal energy at 0 K (Hartree): -421.743775
Internal energy at 298.15 K (Hartree): -421.734943
Enthalpy at 298.15 K (Hartree): -421.733999
Free energy at 298.15 K (Hartree): -421.777446
Heat capacity at 298.15 K (cal/mol K): 32.937
Atomization energy at 0 K (kcal/mol): -1684.8798627611
Atomization energy at 298.15 K (kcal/mol): -1694.4474924841
Atomization enthalpy at 298.15 K (kcal/mol): -1703.930408492
Atomization free energy at 298.15 K (kcal/mol): -1569.868758223