Molecule SMILES: CC(CC#C)C1CN1C
Rotational constants A, B, C (GHz): 2.897, 0.94435, 0.78494
Dipole moment mu (Debye): 0.888
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): 0.0526
HOMO-LUMO gap (Hartree): 0.278
Electronic spatial extent r2 (Bohr^2): 1516.8556
Zero-point vibrational energy (Hartree): 0.191469
Internal energy at 0 K (Hartree): -367.149381
Internal energy at 298.15 K (Hartree): -367.13893
Enthalpy at 298.15 K (Hartree): -367.137986
Free energy at 298.15 K (Hartree): -367.184957
Heat capacity at 298.15 K (cal/mol K): 38.597
Atomization energy at 0 K (kcal/mol): -2063.1209526551
Atomization energy at 298.15 K (kcal/mol): -2076.1160365361
Atomization enthalpy at 298.15 K (kcal/mol): -2088.563932569
Atomization free energy at 298.15 K (kcal/mol): -1916.0817887571