Molecule SMILES: C#CC1COCCN1
Rotational constants A, B, C (GHz): 4.54318, 1.46696, 1.18607
Dipole moment mu (Debye): 1.1385
Isotropic polarizability alpha (Bohr^3): 70.67
HOMO energy (Hartree): -0.2169
LUMO energy (Hartree): 0.0412
HOMO-LUMO gap (Hartree): 0.2581
Electronic spatial extent r2 (Bohr^2): 1001.3897
Zero-point vibrational energy (Hartree): 0.143495
Internal energy at 0 K (Hartree): -363.816573
Internal energy at 298.15 K (Hartree): -363.809144
Enthalpy at 298.15 K (Hartree): -363.808199
Free energy at 298.15 K (Hartree): -363.848092
Heat capacity at 298.15 K (cal/mol K): 28.696
Atomization energy at 0 K (kcal/mol): -1622.1383753961
Atomization energy at 298.15 K (kcal/mol): -1632.5857727371
Atomization enthalpy at 298.15 K (kcal/mol): -1642.068688745
Atomization free energy at 298.15 K (kcal/mol): -1508.1664257621