Molecule SMILES: N#CCC1C2C3CC1C23
Rotational constants A, B, C (GHz): 4.21253, 1.1036, 1.04099
Dipole moment mu (Debye): 4.2698
Isotropic polarizability alpha (Bohr^3): 78.71
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0379
HOMO-LUMO gap (Hartree): 0.3003
Electronic spatial extent r2 (Bohr^2): 1174.8476
Zero-point vibrational energy (Hartree): 0.149446
Internal energy at 0 K (Hartree): -364.776579
Internal energy at 298.15 K (Hartree): -364.769195
Enthalpy at 298.15 K (Hartree): -364.768251
Free energy at 298.15 K (Hartree): -364.809064
Heat capacity at 298.15 K (cal/mol K): 28.912
Atomization energy at 0 K (kcal/mol): -1829.869582265
Atomization energy at 298.15 K (kcal/mol): -1841.2350252731
Atomization enthalpy at 298.15 K (kcal/mol): -1851.310937286
Atomization free energy at 298.15 K (kcal/mol): -1707.632711592