Molecule SMILES: CC1(N)C(CO)OC1=N
Rotational constants A, B, C (GHz): 2.41491, 1.25185, 1.02672
Dipole moment mu (Debye): 0.457
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0198
HOMO-LUMO gap (Hartree): 0.2685
Electronic spatial extent r2 (Bohr^2): 1234.7788
Zero-point vibrational energy (Hartree): 0.158494
Internal energy at 0 K (Hartree): -456.334105
Internal energy at 298.15 K (Hartree): -456.324398
Enthalpy at 298.15 K (Hartree): -456.323454
Free energy at 298.15 K (Hartree): -456.368645
Heat capacity at 298.15 K (cal/mol K): 35.743
Atomization energy at 0 K (kcal/mol): -1757.4236682151
Atomization energy at 298.15 K (kcal/mol): -1768.218078033
Atomization enthalpy at 298.15 K (kcal/mol): -1778.8869860511
Atomization free energy at 298.15 K (kcal/mol): -1628.970693388