Molecule SMILES: CCC(C#C)C1CN1C
Rotational constants A, B, C (GHz): 2.29122, 1.14648, 0.8688
Dipole moment mu (Debye): 1.3069
Isotropic polarizability alpha (Bohr^3): 88.62
HOMO energy (Hartree): -0.2248
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1435.2797
Zero-point vibrational energy (Hartree): 0.19159
Internal energy at 0 K (Hartree): -367.14856
Internal energy at 298.15 K (Hartree): -367.138064
Enthalpy at 298.15 K (Hartree): -367.13712
Free energy at 298.15 K (Hartree): -367.184163
Heat capacity at 298.15 K (cal/mol K): 38.563
Atomization energy at 0 K (kcal/mol): -2062.605767766
Atomization energy at 298.15 K (kcal/mol): -2075.5726137421
Atomization enthalpy at 298.15 K (kcal/mol): -2088.020509775
Atomization free energy at 298.15 K (kcal/mol): -1915.5835466111