Molecule SMILES: CC1(C)C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.3855, 1.24866, 1.03757
Dipole moment mu (Debye): 1.2663
Isotropic polarizability alpha (Bohr^3): 76.38
HOMO energy (Hartree): -0.2625
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2885
Electronic spatial extent r2 (Bohr^2): 1253.1389
Zero-point vibrational energy (Hartree): 0.169319
Internal energy at 0 K (Hartree): -440.289449
Internal energy at 298.15 K (Hartree): -440.279611
Enthalpy at 298.15 K (Hartree): -440.278667
Free energy at 298.15 K (Hartree): -440.324087
Heat capacity at 298.15 K (cal/mol K): 36.181
Atomization energy at 0 K (kcal/mol): -1878.0057976551
Atomization energy at 298.15 K (kcal/mol): -1889.607184047
Atomization enthalpy at 298.15 K (kcal/mol): -1900.86908807
Atomization free energy at 298.15 K (kcal/mol): -1743.2369447431