Molecule SMILES: N#CCC1=CCC2CC12
Rotational constants A, B, C (GHz): 3.52205, 1.0703, 0.95499
Dipole moment mu (Debye): 3.9471
Isotropic polarizability alpha (Bohr^3): 81.63
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1264.7018
Zero-point vibrational energy (Hartree): 0.149132
Internal energy at 0 K (Hartree): -364.829941
Internal energy at 298.15 K (Hartree): -364.82203
Enthalpy at 298.15 K (Hartree): -364.821086
Free energy at 298.15 K (Hartree): -364.862983
Heat capacity at 298.15 K (cal/mol K): 30.23
Atomization energy at 0 K (kcal/mol): -1863.354717523
Atomization energy at 298.15 K (kcal/mol): -1874.389463288
Atomization enthalpy at 298.15 K (kcal/mol): -1884.465375301
Atomization free energy at 298.15 K (kcal/mol): -1741.467369363