Molecule SMILES: N#CCC12CC3C(C1)C23
Rotational constants A, B, C (GHz): 4.12166, 1.14345, 1.11079
Dipole moment mu (Debye): 4.1474
Isotropic polarizability alpha (Bohr^3): 78.77
HOMO energy (Hartree): -0.2605
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2916
Electronic spatial extent r2 (Bohr^2): 1135.4944
Zero-point vibrational energy (Hartree): 0.149006
Internal energy at 0 K (Hartree): -364.779395
Internal energy at 298.15 K (Hartree): -364.771909
Enthalpy at 298.15 K (Hartree): -364.770964
Free energy at 298.15 K (Hartree): -364.81174
Heat capacity at 298.15 K (cal/mol K): 29.388
Atomization energy at 0 K (kcal/mol): -1831.636647609
Atomization energy at 298.15 K (kcal/mol): -1842.938084699
Atomization enthalpy at 298.15 K (kcal/mol): -1853.013369203
Atomization free energy at 298.15 K (kcal/mol): -1709.311925676