Molecule SMILES: CC#CC(C)COC=N
Rotational constants A, B, C (GHz): 4.62709, 0.5809, 0.53323
Dipole moment mu (Debye): 3.5604
Isotropic polarizability alpha (Bohr^3): 88.05
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 2071.1778
Zero-point vibrational energy (Hartree): 0.167802
Internal energy at 0 K (Hartree): -403.126722
Internal energy at 298.15 K (Hartree): -403.115382
Enthalpy at 298.15 K (Hartree): -403.114437
Free energy at 298.15 K (Hartree): -403.167111
Heat capacity at 298.15 K (cal/mol K): 37.512
Atomization energy at 0 K (kcal/mol): -1912.568993375
Atomization energy at 298.15 K (kcal/mol): -1923.2284887581
Atomization enthalpy at 298.15 K (kcal/mol): -1934.489765272
Atomization free energy at 298.15 K (kcal/mol): -1781.6649683941