Molecule SMILES: CC(C#C)(C#C)N1CC1
Rotational constants A, B, C (GHz): 1.99296, 1.52545, 1.29434
Dipole moment mu (Debye): 1.0478
Isotropic polarizability alpha (Bohr^3): 83.95
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0212
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1118.5403
Zero-point vibrational energy (Hartree): 0.143561
Internal energy at 0 K (Hartree): -364.70139
Internal energy at 298.15 K (Hartree): -364.691702
Enthalpy at 298.15 K (Hartree): -364.690758
Free energy at 298.15 K (Hartree): -364.735363
Heat capacity at 298.15 K (cal/mol K): 36.579
Atomization energy at 0 K (kcal/mol): -1782.6878080641
Atomization energy at 298.15 K (kcal/mol): -1792.6074703361
Atomization enthalpy at 298.15 K (kcal/mol): -1802.683382349
Atomization free energy at 298.15 K (kcal/mol): -1661.3846707831