Molecule SMILES: CC(O)C1(C)COC1=N
Rotational constants A, B, C (GHz): 2.10548, 1.44657, 1.40096
Dipole moment mu (Debye): 1.6933
Isotropic polarizability alpha (Bohr^3): 75.36
HOMO energy (Hartree): -0.266
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2902
Electronic spatial extent r2 (Bohr^2): 1106.1925
Zero-point vibrational energy (Hartree): 0.169775
Internal energy at 0 K (Hartree): -440.289843
Internal energy at 298.15 K (Hartree): -440.280304
Enthalpy at 298.15 K (Hartree): -440.27936
Free energy at 298.15 K (Hartree): -440.323835
Heat capacity at 298.15 K (cal/mol K): 35.852
Atomization energy at 0 K (kcal/mol): -1878.2530362011
Atomization energy at 298.15 K (kcal/mol): -1890.042047784
Atomization enthalpy at 298.15 K (kcal/mol): -1901.303951807
Atomization free energy at 298.15 K (kcal/mol): -1743.078812475