Molecule SMILES: CCC1(C)COC(C)=N1
Rotational constants A, B, C (GHz): 2.72038, 1.16802, 1.03785
Dipole moment mu (Debye): 0.9302
Isotropic polarizability alpha (Bohr^3): 83.67
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0318
HOMO-LUMO gap (Hartree): 0.2712
Electronic spatial extent r2 (Bohr^2): 1313.4425
Zero-point vibrational energy (Hartree): 0.193123
Internal energy at 0 K (Hartree): -404.389611
Internal energy at 298.15 K (Hartree): -404.379632
Enthalpy at 298.15 K (Hartree): -404.378688
Free energy at 298.15 K (Hartree): -404.424708
Heat capacity at 298.15 K (cal/mol K): 36.797
Atomization energy at 0 K (kcal/mol): -2077.1915869621
Atomization energy at 298.15 K (kcal/mol): -2090.4822275821
Atomization enthalpy at 298.15 K (kcal/mol): -2102.930123615
Atomization free energy at 298.15 K (kcal/mol): -1929.5958225811