Molecule SMILES: OCC(O)(C#C)C1CN1
Rotational constants A, B, C (GHz): 2.00237, 1.45154, 1.14033
Dipole moment mu (Debye): 1.4293
Isotropic polarizability alpha (Bohr^3): 73.49
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2661
Electronic spatial extent r2 (Bohr^2): 1161.5119
Zero-point vibrational energy (Hartree): 0.14488
Internal energy at 0 K (Hartree): -439.003559
Internal energy at 298.15 K (Hartree): -438.993531
Enthalpy at 298.15 K (Hartree): -438.992587
Free energy at 298.15 K (Hartree): -439.038468
Heat capacity at 298.15 K (cal/mol K): 36.533
Atomization energy at 0 K (kcal/mol): -1698.9498695591
Atomization energy at 298.15 K (kcal/mol): -1708.6549237531
Atomization enthalpy at 298.15 K (kcal/mol): -1718.730835766
Atomization free energy at 298.15 K (kcal/mol): -1577.722033358