Molecule SMILES: CCOC(C#C)C1CN1
Rotational constants A, B, C (GHz): 1.84602, 1.33068, 0.86472
Dipole moment mu (Debye): 2.3625
Isotropic polarizability alpha (Bohr^3): 81.7
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2697
Electronic spatial extent r2 (Bohr^2): 1400.3025
Zero-point vibrational energy (Hartree): 0.168831
Internal energy at 0 K (Hartree): -403.075203
Internal energy at 298.15 K (Hartree): -403.065127
Enthalpy at 298.15 K (Hartree): -403.064183
Free energy at 298.15 K (Hartree): -403.110943
Heat capacity at 298.15 K (cal/mol K): 36.127
Atomization energy at 0 K (kcal/mol): -1880.2403572041
Atomization energy at 298.15 K (kcal/mol): -1891.6930239631
Atomization enthalpy at 298.15 K (kcal/mol): -1902.954927986
Atomization free energy at 298.15 K (kcal/mol): -1746.4190428821