Molecule SMILES: CCC1(C)OCOC1=N
Rotational constants A, B, C (GHz): 2.42515, 1.43492, 1.18715
Dipole moment mu (Debye): 1.5902
Isotropic polarizability alpha (Bohr^3): 75.71
HOMO energy (Hartree): -0.2657
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1153.2901
Zero-point vibrational energy (Hartree): 0.170231
Internal energy at 0 K (Hartree): -440.311577
Internal energy at 298.15 K (Hartree): -440.302238
Enthalpy at 298.15 K (Hartree): -440.301294
Free energy at 298.15 K (Hartree): -440.345664
Heat capacity at 298.15 K (cal/mol K): 34.518
Atomization energy at 0 K (kcal/mol): -1891.8913168071
Atomization energy at 298.15 K (kcal/mol): -1903.80583019
Atomization enthalpy at 298.15 K (kcal/mol): -1915.067734213
Atomization free energy at 298.15 K (kcal/mol): -1756.776706436