Molecule SMILES: C#CCC12CC3C1CN23
Rotational constants A, B, C (GHz): 3.70076, 1.24686, 1.13902
Dipole moment mu (Debye): 1.9695
Isotropic polarizability alpha (Bohr^3): 81.73
HOMO energy (Hartree): -0.231
LUMO energy (Hartree): 0.0525
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1121.5118
Zero-point vibrational energy (Hartree): 0.146973
Internal energy at 0 K (Hartree): -364.678062
Internal energy at 298.15 K (Hartree): -364.670298
Enthalpy at 298.15 K (Hartree): -364.669354
Free energy at 298.15 K (Hartree): -364.710543
Heat capacity at 298.15 K (cal/mol K): 30.601
Atomization energy at 0 K (kcal/mol): -1768.0492781121
Atomization energy at 298.15 K (kcal/mol): -1779.1762677001
Atomization enthalpy at 298.15 K (kcal/mol): -1789.252179713
Atomization free energy at 298.15 K (kcal/mol): -1645.809897403