Molecule SMILES: N#CC12OC1CCC=C2
Rotational constants A, B, C (GHz): 3.581, 1.34589, 1.11918
Dipole moment mu (Debye): 4.7781
Isotropic polarizability alpha (Bohr^3): 74.88
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.031
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1077.7778
Zero-point vibrational energy (Hartree): 0.125543
Internal energy at 0 K (Hartree): -400.757294
Internal energy at 298.15 K (Hartree): -400.749873
Enthalpy at 298.15 K (Hartree): -400.748929
Free energy at 298.15 K (Hartree): -400.789102
Heat capacity at 298.15 K (cal/mol K): 28.677
Atomization energy at 0 K (kcal/mol): -1681.434838351
Atomization energy at 298.15 K (kcal/mol): -1690.999330529
Atomization enthalpy at 298.15 K (kcal/mol): -1699.889250532
Atomization free energy at 298.15 K (kcal/mol): -1571.888082185