Molecule SMILES: C#CC(C1CC1)N1CC1
Rotational constants A, B, C (GHz): 1.99647, 1.50542, 0.91501
Dipole moment mu (Debye): 1.1674
Isotropic polarizability alpha (Bohr^3): 85.46
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2839
Electronic spatial extent r2 (Bohr^2): 1302.436
Zero-point vibrational energy (Hartree): 0.169328
Internal energy at 0 K (Hartree): -365.923841
Internal energy at 298.15 K (Hartree): -365.914624
Enthalpy at 298.15 K (Hartree): -365.91368
Free energy at 298.15 K (Hartree): -365.958104
Heat capacity at 298.15 K (cal/mol K): 34.812
Atomization energy at 0 K (kcal/mol): -1921.935192709
Atomization energy at 298.15 K (kcal/mol): -1933.9275172081
Atomization enthalpy at 298.15 K (kcal/mol): -1945.189421231
Atomization free energy at 298.15 K (kcal/mol): -1787.4430712661