Molecule SMILES: OC1CCC2OC12C#C
Rotational constants A, B, C (GHz): 2.5582, 1.56975, 1.1652
Dipole moment mu (Debye): 1.912
Isotropic polarizability alpha (Bohr^3): 74.46
HOMO energy (Hartree): -0.2506
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1075.6332
Zero-point vibrational energy (Hartree): 0.135122
Internal energy at 0 K (Hartree): -421.783539
Internal energy at 298.15 K (Hartree): -421.775285
Enthalpy at 298.15 K (Hartree): -421.774341
Free energy at 298.15 K (Hartree): -421.816214
Heat capacity at 298.15 K (cal/mol K): 31.942
Atomization energy at 0 K (kcal/mol): -1709.8321306371
Atomization energy at 298.15 K (kcal/mol): -1719.7624605621
Atomization enthalpy at 298.15 K (kcal/mol): -1729.24537657
Atomization free energy at 298.15 K (kcal/mol): -1594.196027135