Molecule SMILES: CC(C)COC(=N)C#C
Rotational constants A, B, C (GHz): 3.65388, 0.76833, 0.6695
Dipole moment mu (Debye): 0.9267
Isotropic polarizability alpha (Bohr^3): 85.11
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.2384
Electronic spatial extent r2 (Bohr^2): 1710.7911
Zero-point vibrational energy (Hartree): 0.167918
Internal energy at 0 K (Hartree): -403.127963
Internal energy at 298.15 K (Hartree): -403.117457
Enthalpy at 298.15 K (Hartree): -403.116513
Free energy at 298.15 K (Hartree): -403.164172
Heat capacity at 298.15 K (cal/mol K): 37.682
Atomization energy at 0 K (kcal/mol): -1913.3477320441
Atomization energy at 298.15 K (kcal/mol): -1924.530569933
Atomization enthalpy at 298.15 K (kcal/mol): -1935.792473956
Atomization free energy at 298.15 K (kcal/mol): -1779.820719443