Molecule SMILES: CCCN1CC1(C)C#C
Rotational constants A, B, C (GHz): 3.64618, 0.77083, 0.72904
Dipole moment mu (Debye): 1.4566
Isotropic polarizability alpha (Bohr^3): 91.21
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.0463
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1684.724
Zero-point vibrational energy (Hartree): 0.190917
Internal energy at 0 K (Hartree): -367.154565
Internal energy at 298.15 K (Hartree): -367.143919
Enthalpy at 298.15 K (Hartree): -367.142975
Free energy at 298.15 K (Hartree): -367.190361
Heat capacity at 298.15 K (cal/mol K): 39.124
Atomization energy at 0 K (kcal/mol): -2066.373959311
Atomization energy at 298.15 K (kcal/mol): -2079.246678937
Atomization enthalpy at 298.15 K (kcal/mol): -2091.69457497
Atomization free energy at 298.15 K (kcal/mol): -1919.472847393