Molecule SMILES: CC(C#CCO)N1CC1
Rotational constants A, B, C (GHz): 3.08196, 0.73686, 0.62313
Dipole moment mu (Debye): 1.7306
Isotropic polarizability alpha (Bohr^3): 85.49
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0321
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1806.2186
Zero-point vibrational energy (Hartree): 0.168683
Internal energy at 0 K (Hartree): -403.077483
Internal energy at 298.15 K (Hartree): -403.067071
Enthalpy at 298.15 K (Hartree): -403.066127
Free energy at 298.15 K (Hartree): -403.115065
Heat capacity at 298.15 K (cal/mol K): 36.555
Atomization energy at 0 K (kcal/mol): -1881.671077724
Atomization energy at 298.15 K (kcal/mol): -1892.9129014591
Atomization enthalpy at 298.15 K (kcal/mol): -1904.174805482
Atomization free energy at 298.15 K (kcal/mol): -1749.0056349801