Molecule SMILES: CC1COCC(=N)OC1
Rotational constants A, B, C (GHz): 3.03846, 1.26006, 0.96677
Dipole moment mu (Debye): 3.6706
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1249.4169
Zero-point vibrational energy (Hartree): 0.172151
Internal energy at 0 K (Hartree): -440.28779
Internal energy at 298.15 K (Hartree): -440.279089
Enthalpy at 298.15 K (Hartree): -440.278145
Free energy at 298.15 K (Hartree): -440.321294
Heat capacity at 298.15 K (cal/mol K): 32.895
Atomization energy at 0 K (kcal/mol): -1876.964760224
Atomization energy at 298.15 K (kcal/mol): -1889.279624349
Atomization enthalpy at 298.15 K (kcal/mol): -1900.541528372
Atomization free energy at 298.15 K (kcal/mol): -1741.4843121061