Molecule SMILES: CC(C#C)N1CC(O)C1
Rotational constants A, B, C (GHz): 3.01603, 1.05068, 0.9049
Dipole moment mu (Debye): 1.403
Isotropic polarizability alpha (Bohr^3): 81.02
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0437
HOMO-LUMO gap (Hartree): 0.2705
Electronic spatial extent r2 (Bohr^2): 1346.3311
Zero-point vibrational energy (Hartree): 0.168967
Internal energy at 0 K (Hartree): -403.082445
Internal energy at 298.15 K (Hartree): -403.072782
Enthalpy at 298.15 K (Hartree): -403.071838
Free energy at 298.15 K (Hartree): -403.11698
Heat capacity at 298.15 K (cal/mol K): 36.166
Atomization energy at 0 K (kcal/mol): -1884.784777382
Atomization energy at 298.15 K (kcal/mol): -1896.4966053581
Atomization enthalpy at 298.15 K (kcal/mol): -1907.758509381
Atomization free energy at 298.15 K (kcal/mol): -1750.207314715