Molecule SMILES: N#CCC1C2C3OC3C12
Rotational constants A, B, C (GHz): 4.55156, 1.01688, 0.94585
Dipole moment mu (Debye): 5.1683
Isotropic polarizability alpha (Bohr^3): 71.89
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.282
Electronic spatial extent r2 (Bohr^2): 1218.582
Zero-point vibrational energy (Hartree): 0.124014
Internal energy at 0 K (Hartree): -400.672365
Internal energy at 298.15 K (Hartree): -400.664802
Enthalpy at 298.15 K (Hartree): -400.663858
Free energy at 298.15 K (Hartree): -400.705622
Heat capacity at 298.15 K (cal/mol K): 28.691
Atomization energy at 0 K (kcal/mol): -1628.1411264901
Atomization energy at 298.15 K (kcal/mol): -1637.6165123901
Atomization enthalpy at 298.15 K (kcal/mol): -1646.506432393
Atomization free energy at 298.15 K (kcal/mol): -1519.503630865