Molecule SMILES: N#CC12OC3C(C=C1)C23
Rotational constants A, B, C (GHz): 3.68568, 1.60331, 1.38
Dipole moment mu (Debye): 4.5814
Isotropic polarizability alpha (Bohr^3): 70.12
HOMO energy (Hartree): -0.2544
LUMO energy (Hartree): -0.0354
HOMO-LUMO gap (Hartree): 0.219
Electronic spatial extent r2 (Bohr^2): 910.2509
Zero-point vibrational energy (Hartree): 0.101661
Internal energy at 0 K (Hartree): -399.507029
Internal energy at 298.15 K (Hartree): -399.500585
Enthalpy at 298.15 K (Hartree): -399.49964
Free energy at 298.15 K (Hartree): -399.537698
Heat capacity at 298.15 K (cal/mol K): 26.045
Atomization energy at 0 K (kcal/mol): -1524.73391838
Atomization energy at 298.15 K (kcal/mol): -1533.134381363
Atomization enthalpy at 298.15 K (kcal/mol): -1540.837681847
Atomization free energy at 298.15 K (kcal/mol): -1427.843391235