Molecule SMILES: CCCN1C(C)C1C#C
Rotational constants A, B, C (GHz): 2.38569, 0.99388, 0.86757
Dipole moment mu (Debye): 1.0349
Isotropic polarizability alpha (Bohr^3): 89.69
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): 0.0368
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 1493.2131
Zero-point vibrational energy (Hartree): 0.191361
Internal energy at 0 K (Hartree): -367.15537
Internal energy at 298.15 K (Hartree): -367.144771
Enthalpy at 298.15 K (Hartree): -367.143827
Free energy at 298.15 K (Hartree): -367.191249
Heat capacity at 298.15 K (cal/mol K): 38.731
Atomization energy at 0 K (kcal/mol): -2066.879104056
Atomization energy at 298.15 K (kcal/mol): -2079.781316605
Atomization enthalpy at 298.15 K (kcal/mol): -2092.229212638
Atomization free energy at 298.15 K (kcal/mol): -1920.030075385