Molecule SMILES: N#CCC12CC3C1CC23
Rotational constants A, B, C (GHz): 3.58413, 1.22244, 1.11466
Dipole moment mu (Debye): 3.9471
Isotropic polarizability alpha (Bohr^3): 80.21
HOMO energy (Hartree): -0.3007
LUMO energy (Hartree): 0.0356
HOMO-LUMO gap (Hartree): 0.3362
Electronic spatial extent r2 (Bohr^2): 1129.9143
Zero-point vibrational energy (Hartree): 0.148639
Internal energy at 0 K (Hartree): -364.755364
Internal energy at 298.15 K (Hartree): -364.747885
Enthalpy at 298.15 K (Hartree): -364.746941
Free energy at 298.15 K (Hartree): -364.787787
Heat capacity at 298.15 K (cal/mol K): 29.145
Atomization energy at 0 K (kcal/mol): -1816.55697883
Atomization energy at 298.15 K (kcal/mol): -1827.862808483
Atomization enthalpy at 298.15 K (kcal/mol): -1837.938720496
Atomization free energy at 298.15 K (kcal/mol): -1694.281202599