Molecule SMILES: N#CC12OC3C4C3C1C24
Rotational constants A, B, C (GHz): 4.56521, 1.51262, 1.36013
Dipole moment mu (Debye): 4.9966
Isotropic polarizability alpha (Bohr^3): 68.46
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2706
Electronic spatial extent r2 (Bohr^2): 906.5661
Zero-point vibrational energy (Hartree): 0.102425
Internal energy at 0 K (Hartree): -399.496482
Internal energy at 298.15 K (Hartree): -399.490411
Enthalpy at 298.15 K (Hartree): -399.489467
Free energy at 298.15 K (Hartree): -399.526869
Heat capacity at 298.15 K (cal/mol K): 24.797
Atomization energy at 0 K (kcal/mol): -1518.115580957
Atomization energy at 298.15 K (kcal/mol): -1526.750104797
Atomization enthalpy at 298.15 K (kcal/mol): -1534.45403279
Atomization free energy at 298.15 K (kcal/mol): -1421.048096274