Molecule SMILES: N#CCC12CC(C1)C=C2
Rotational constants A, B, C (GHz): 3.70306, 1.18769, 1.10963
Dipole moment mu (Debye): 3.9953
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0004
HOMO-LUMO gap (Hartree): 0.2388
Electronic spatial extent r2 (Bohr^2): 1136.7457
Zero-point vibrational energy (Hartree): 0.149109
Internal energy at 0 K (Hartree): -364.796294
Internal energy at 298.15 K (Hartree): -364.788764
Enthalpy at 298.15 K (Hartree): -364.78782
Free energy at 298.15 K (Hartree): -364.828646
Heat capacity at 298.15 K (cal/mol K): 29.776
Atomization energy at 0 K (kcal/mol): -1842.2409222
Atomization energy at 298.15 K (kcal/mol): -1853.5147488941
Atomization enthalpy at 298.15 K (kcal/mol): -1863.590660907
Atomization free energy at 298.15 K (kcal/mol): -1719.92059283