Molecule SMILES: CCC1OCOC1=NC
Rotational constants A, B, C (GHz): 2.66623, 1.19728, 0.89346
Dipole moment mu (Debye): 1.2907
Isotropic polarizability alpha (Bohr^3): 78.34
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.276
Electronic spatial extent r2 (Bohr^2): 1360.8025
Zero-point vibrational energy (Hartree): 0.170136
Internal energy at 0 K (Hartree): -440.301409
Internal energy at 298.15 K (Hartree): -440.291668
Enthalpy at 298.15 K (Hartree): -440.290724
Free energy at 298.15 K (Hartree): -440.336906
Heat capacity at 298.15 K (cal/mol K): 34.028
Atomization energy at 0 K (kcal/mol): -1885.5108052951
Atomization energy at 298.15 K (kcal/mol): -1897.17306006
Atomization enthalpy at 298.15 K (kcal/mol): -1908.434964083
Atomization free energy at 298.15 K (kcal/mol): -1751.280982614