Molecule SMILES: OCC(C#C)C1CCO1
Rotational constants A, B, C (GHz): 2.68906, 1.1622, 0.95521
Dipole moment mu (Debye): 2.4077
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 1283.7998
Zero-point vibrational energy (Hartree): 0.157587
Internal energy at 0 K (Hartree): -422.964636
Internal energy at 298.15 K (Hartree): -422.95506
Enthalpy at 298.15 K (Hartree): -422.954116
Free energy at 298.15 K (Hartree): -422.999714
Heat capacity at 298.15 K (cal/mol K): 34.55
Atomization energy at 0 K (kcal/mol): -1823.1295080961
Atomization energy at 298.15 K (kcal/mol): -1834.007376611
Atomization enthalpy at 298.15 K (kcal/mol): -1844.676284629
Atomization free energy at 298.15 K (kcal/mol): -1695.630346949