Molecule SMILES: C1CN1CC#CCCO
Rotational constants A, B, C (GHz): 4.28167, 0.5753, 0.55134
Dipole moment mu (Debye): 1.691
Isotropic polarizability alpha (Bohr^3): 84.43
HOMO energy (Hartree): -0.2342
LUMO energy (Hartree): 0.045
HOMO-LUMO gap (Hartree): 0.2791
Electronic spatial extent r2 (Bohr^2): 2032.5771
Zero-point vibrational energy (Hartree): 0.16944
Internal energy at 0 K (Hartree): -403.078154
Internal energy at 298.15 K (Hartree): -403.067856
Enthalpy at 298.15 K (Hartree): -403.066912
Free energy at 298.15 K (Hartree): -403.115396
Heat capacity at 298.15 K (cal/mol K): 35.845
Atomization energy at 0 K (kcal/mol): -1882.0921362631
Atomization energy at 298.15 K (kcal/mol): -1893.405496024
Atomization enthalpy at 298.15 K (kcal/mol): -1904.667400047
Atomization free energy at 298.15 K (kcal/mol): -1749.213340459