Molecule SMILES: CCC1OC(C)OC1=N
Rotational constants A, B, C (GHz): 2.28549, 1.36844, 0.91836
Dipole moment mu (Debye): 1.9578
Isotropic polarizability alpha (Bohr^3): 77.26
HOMO energy (Hartree): -0.2661
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2906
Electronic spatial extent r2 (Bohr^2): 1320.0676
Zero-point vibrational energy (Hartree): 0.170208
Internal energy at 0 K (Hartree): -440.319731
Internal energy at 298.15 K (Hartree): -440.310402
Enthalpy at 298.15 K (Hartree): -440.309458
Free energy at 298.15 K (Hartree): -440.354213
Heat capacity at 298.15 K (cal/mol K): 34.202
Atomization energy at 0 K (kcal/mol): -1897.0080251931
Atomization energy at 298.15 K (kcal/mol): -1908.928813666
Atomization enthalpy at 298.15 K (kcal/mol): -1920.190717689
Atomization free energy at 298.15 K (kcal/mol): -1762.141280877