Molecule SMILES: CC(C)(O)C1CC(=N)O1
Rotational constants A, B, C (GHz): 3.30262, 1.11078, 1.03042
Dipole moment mu (Debye): 2.6776
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): 0.0261
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1253.4001
Zero-point vibrational energy (Hartree): 0.168849
Internal energy at 0 K (Hartree): -440.297144
Internal energy at 298.15 K (Hartree): -440.287627
Enthalpy at 298.15 K (Hartree): -440.286682
Free energy at 298.15 K (Hartree): -440.331158
Heat capacity at 298.15 K (cal/mol K): 36.228
Atomization energy at 0 K (kcal/mol): -1882.8344794101
Atomization energy at 298.15 K (kcal/mol): -1894.637296191
Atomization enthalpy at 298.15 K (kcal/mol): -1905.898572705
Atomization free energy at 298.15 K (kcal/mol): -1747.6740608821