Molecule SMILES: C#CC12C3CCC1CN23
Rotational constants A, B, C (GHz): 3.14202, 1.43086, 1.37569
Dipole moment mu (Debye): 2.016
Isotropic polarizability alpha (Bohr^3): 82.94
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.025
HOMO-LUMO gap (Hartree): 0.251
Electronic spatial extent r2 (Bohr^2): 1027.3576
Zero-point vibrational energy (Hartree): 0.149239
Internal energy at 0 K (Hartree): -364.746384
Internal energy at 298.15 K (Hartree): -364.739089
Enthalpy at 298.15 K (Hartree): -364.738145
Free energy at 298.15 K (Hartree): -364.777822
Heat capacity at 298.15 K (cal/mol K): 29.756
Atomization energy at 0 K (kcal/mol): -1810.92194801
Atomization energy at 298.15 K (kcal/mol): -1822.3432393191
Atomization enthalpy at 298.15 K (kcal/mol): -1832.419151332
Atomization free energy at 298.15 K (kcal/mol): -1688.0280754141