Molecule SMILES: OCC#CC12CN(C1)C2
Rotational constants A, B, C (GHz): 5.32267, 0.67113, 0.6577
Dipole moment mu (Debye): 2.8985
Isotropic polarizability alpha (Bohr^3): 84
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1730.0633
Zero-point vibrational energy (Hartree): 0.147855
Internal energy at 0 K (Hartree): -401.82543
Internal energy at 298.15 K (Hartree): -401.816746
Enthalpy at 298.15 K (Hartree): -401.815801
Free energy at 298.15 K (Hartree): -401.860573
Heat capacity at 298.15 K (cal/mol K): 31.546
Atomization energy at 0 K (kcal/mol): -1723.848171661
Atomization energy at 298.15 K (kcal/mol): -1734.3972254601
Atomization enthalpy at 298.15 K (kcal/mol): -1744.472509964
Atomization free energy at 298.15 K (kcal/mol): -1603.023196238