Molecule SMILES: CCC1OCCOC1=N
Rotational constants A, B, C (GHz): 2.48007, 1.41223, 0.94829
Dipole moment mu (Debye): 2.6495
Isotropic polarizability alpha (Bohr^3): 77.35
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0177
HOMO-LUMO gap (Hartree): 0.2717
Electronic spatial extent r2 (Bohr^2): 1263.5534
Zero-point vibrational energy (Hartree): 0.171604
Internal energy at 0 K (Hartree): -440.297795
Internal energy at 298.15 K (Hartree): -440.2889
Enthalpy at 298.15 K (Hartree): -440.287956
Free energy at 298.15 K (Hartree): -440.331868
Heat capacity at 298.15 K (cal/mol K): 33.068
Atomization energy at 0 K (kcal/mol): -1883.2429877691
Atomization energy at 298.15 K (kcal/mol): -1895.436115148
Atomization enthalpy at 298.15 K (kcal/mol): -1906.698019171
Atomization free energy at 298.15 K (kcal/mol): -1748.119592272