Molecule SMILES: C#CC12CN1C1COC21
Rotational constants A, B, C (GHz): 4.07163, 1.31509, 1.19813
Dipole moment mu (Debye): 0.6817
Isotropic polarizability alpha (Bohr^3): 76.22
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2408
Electronic spatial extent r2 (Bohr^2): 1043.3019
Zero-point vibrational energy (Hartree): 0.123878
Internal energy at 0 K (Hartree): -400.627287
Internal energy at 298.15 K (Hartree): -400.619994
Enthalpy at 298.15 K (Hartree): -400.61905
Free energy at 298.15 K (Hartree): -400.658826
Heat capacity at 298.15 K (cal/mol K): 29.022
Atomization energy at 0 K (kcal/mol): -1599.8542757881
Atomization energy at 298.15 K (kcal/mol): -1609.4990891181
Atomization enthalpy at 298.15 K (kcal/mol): -1618.389009121
Atomization free energy at 298.15 K (kcal/mol): -1490.138719701