Molecule SMILES: CC#CC1C2C3CC2N13
Rotational constants A, B, C (GHz): 5.81362, 0.87259, 0.84041
Dipole moment mu (Debye): 1.6879
Isotropic polarizability alpha (Bohr^3): 86.89
HOMO energy (Hartree): -0.2259
LUMO energy (Hartree): 0.0376
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1430.8829
Zero-point vibrational energy (Hartree): 0.147168
Internal energy at 0 K (Hartree): -364.686598
Internal energy at 298.15 K (Hartree): -364.678376
Enthalpy at 298.15 K (Hartree): -364.677432
Free energy at 298.15 K (Hartree): -364.721126
Heat capacity at 298.15 K (cal/mol K): 30.288
Atomization energy at 0 K (kcal/mol): -1773.4056949361
Atomization energy at 298.15 K (kcal/mol): -1784.2452854021
Atomization enthalpy at 298.15 K (kcal/mol): -1794.321197415
Atomization free energy at 298.15 K (kcal/mol): -1652.4508251501