Molecule SMILES: N#CCC1C2CC=CC12
Rotational constants A, B, C (GHz): 3.5362, 1.08699, 1.04004
Dipole moment mu (Debye): 4.3463
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0044
HOMO-LUMO gap (Hartree): 0.248
Electronic spatial extent r2 (Bohr^2): 1205.777
Zero-point vibrational energy (Hartree): 0.149442
Internal energy at 0 K (Hartree): -364.825884
Internal energy at 298.15 K (Hartree): -364.818107
Enthalpy at 298.15 K (Hartree): -364.817162
Free energy at 298.15 K (Hartree): -364.858786
Heat capacity at 298.15 K (cal/mol K): 29.873
Atomization energy at 0 K (kcal/mol): -1860.80891351
Atomization energy at 298.15 K (kcal/mol): -1871.927745481
Atomization enthalpy at 298.15 K (kcal/mol): -1882.003029985
Atomization free energy at 298.15 K (kcal/mol): -1738.83371409