Molecule SMILES: CC(COC(C)=N)C#C
Rotational constants A, B, C (GHz): 3.74671, 0.76346, 0.66735
Dipole moment mu (Debye): 1.8282
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0306
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1701.5257
Zero-point vibrational energy (Hartree): 0.167719
Internal energy at 0 K (Hartree): -403.132252
Internal energy at 298.15 K (Hartree): -403.121532
Enthalpy at 298.15 K (Hartree): -403.120588
Free energy at 298.15 K (Hartree): -403.168961
Heat capacity at 298.15 K (cal/mol K): 37.929
Atomization energy at 0 K (kcal/mol): -1916.0391181451
Atomization energy at 298.15 K (kcal/mol): -1927.087669108
Atomization enthalpy at 298.15 K (kcal/mol): -1938.349573131
Atomization free energy at 298.15 K (kcal/mol): -1782.8258600441