Molecule SMILES: C#CC12COC1CN2
Rotational constants A, B, C (GHz): 3.71146, 1.89754, 1.53316
Dipole moment mu (Debye): 0.669
Isotropic polarizability alpha (Bohr^3): 67.49
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2493
Electronic spatial extent r2 (Bohr^2): 842.3449
Zero-point vibrational energy (Hartree): 0.118622
Internal energy at 0 K (Hartree): -362.571521
Internal energy at 298.15 K (Hartree): -362.564462
Enthalpy at 298.15 K (Hartree): -362.563518
Free energy at 298.15 K (Hartree): -362.602727
Heat capacity at 298.15 K (cal/mol K): 26.938
Atomization energy at 0 K (kcal/mol): -1468.7086598421
Atomization energy at 298.15 K (kcal/mol): -1477.611130025
Atomization enthalpy at 298.15 K (kcal/mol): -1485.908681532
Atomization free energy at 298.15 K (kcal/mol): -1367.9112616631