Molecule SMILES: CC#CC(C)OC(C)=N
Rotational constants A, B, C (GHz): 3.16568, 0.7579, 0.6668
Dipole moment mu (Debye): 1.2233
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): 0.0311
HOMO-LUMO gap (Hartree): 0.2745
Electronic spatial extent r2 (Bohr^2): 1771.9424
Zero-point vibrational energy (Hartree): 0.167376
Internal energy at 0 K (Hartree): -403.142359
Internal energy at 298.15 K (Hartree): -403.131141
Enthalpy at 298.15 K (Hartree): -403.130196
Free energy at 298.15 K (Hartree): -403.180846
Heat capacity at 298.15 K (cal/mol K): 38.213
Atomization energy at 0 K (kcal/mol): -1922.3813516081
Atomization energy at 298.15 K (kcal/mol): -1933.1174030891
Atomization enthalpy at 298.15 K (kcal/mol): -1944.378679603
Atomization free energy at 298.15 K (kcal/mol): -1790.283804509