Molecule SMILES: C#CC12COC1C1CN21
Rotational constants A, B, C (GHz): 2.98821, 1.63465, 1.31975
Dipole moment mu (Debye): 0.2748
Isotropic polarizability alpha (Bohr^3): 74.65
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 977.3449
Zero-point vibrational energy (Hartree): 0.123752
Internal energy at 0 K (Hartree): -400.623897
Internal energy at 298.15 K (Hartree): -400.616648
Enthalpy at 298.15 K (Hartree): -400.615704
Free energy at 298.15 K (Hartree): -400.655319
Heat capacity at 298.15 K (cal/mol K): 29.058
Atomization energy at 0 K (kcal/mol): -1597.7270202781
Atomization energy at 298.15 K (kcal/mol): -1607.399444004
Atomization enthalpy at 298.15 K (kcal/mol): -1616.289364007
Atomization free energy at 298.15 K (kcal/mol): -1487.938045638