Molecule SMILES: OCCC#CC1CN1
Rotational constants A, B, C (GHz): 8.53224, 0.648, 0.62922
Dipole moment mu (Debye): 2.4943
Isotropic polarizability alpha (Bohr^3): 75.52
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0366
HOMO-LUMO gap (Hartree): 0.2682
Electronic spatial extent r2 (Bohr^2): 1738.5231
Zero-point vibrational energy (Hartree): 0.141553
Internal energy at 0 K (Hartree): -363.798803
Internal energy at 298.15 K (Hartree): -363.78971
Enthalpy at 298.15 K (Hartree): -363.788766
Free energy at 298.15 K (Hartree): -363.834496
Heat capacity at 298.15 K (cal/mol K): 31.055
Atomization energy at 0 K (kcal/mol): -1610.9875404661
Atomization energy at 298.15 K (kcal/mol): -1620.390762831
Atomization enthalpy at 298.15 K (kcal/mol): -1629.874306348
Atomization free energy at 298.15 K (kcal/mol): -1499.634813398