Molecule SMILES: CC(CC#C)OC(C)=N
Rotational constants A, B, C (GHz): 2.10623, 1.14469, 0.85793
Dipole moment mu (Debye): 1.1744
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0325
HOMO-LUMO gap (Hartree): 0.2887
Electronic spatial extent r2 (Bohr^2): 1430.577
Zero-point vibrational energy (Hartree): 0.167346
Internal energy at 0 K (Hartree): -403.135399
Internal energy at 298.15 K (Hartree): -403.124714
Enthalpy at 298.15 K (Hartree): -403.123769
Free energy at 298.15 K (Hartree): -403.171836
Heat capacity at 298.15 K (cal/mol K): 38.136
Atomization energy at 0 K (kcal/mol): -1918.0138889681
Atomization energy at 298.15 K (kcal/mol): -1929.0844027461
Atomization enthalpy at 298.15 K (kcal/mol): -1940.34567926
Atomization free energy at 298.15 K (kcal/mol): -1784.629948419