Molecule SMILES: N#CCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.57871, 1.20791, 1.11536
Dipole moment mu (Debye): 3.7773
Isotropic polarizability alpha (Bohr^3): 79.32
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.2937
Electronic spatial extent r2 (Bohr^2): 1136.6213
Zero-point vibrational energy (Hartree): 0.149294
Internal energy at 0 K (Hartree): -364.778968
Internal energy at 298.15 K (Hartree): -364.771412
Enthalpy at 298.15 K (Hartree): -364.770468
Free energy at 298.15 K (Hartree): -364.811581
Heat capacity at 298.15 K (cal/mol K): 29.198
Atomization energy at 0 K (kcal/mol): -1831.368701266
Atomization energy at 298.15 K (kcal/mol): -1842.626212726
Atomization enthalpy at 298.15 K (kcal/mol): -1852.702124739
Atomization free energy at 298.15 K (kcal/mol): -1709.212151745