Molecule SMILES: C1CN(C1)CC#CCO
Rotational constants A, B, C (GHz): 4.62476, 0.60797, 0.56228
Dipole moment mu (Debye): 1.9631
Isotropic polarizability alpha (Bohr^3): 85.58
HOMO energy (Hartree): -0.2185
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2532
Electronic spatial extent r2 (Bohr^2): 1979.038
Zero-point vibrational energy (Hartree): 0.169977
Internal energy at 0 K (Hartree): -403.079666
Internal energy at 298.15 K (Hartree): -403.069716
Enthalpy at 298.15 K (Hartree): -403.068772
Free energy at 298.15 K (Hartree): -403.116738
Heat capacity at 298.15 K (cal/mol K): 34.738
Atomization energy at 0 K (kcal/mol): -1883.040929871
Atomization energy at 298.15 K (kcal/mol): -1894.5726627641
Atomization enthalpy at 298.15 K (kcal/mol): -1905.834566787
Atomization free energy at 298.15 K (kcal/mol): -1750.055457537