Molecule SMILES: CCC1(O)COC1=NC
Rotational constants A, B, C (GHz): 2.22524, 1.32523, 1.05272
Dipole moment mu (Debye): 0.7966
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1263.8568
Zero-point vibrational energy (Hartree): 0.168543
Internal energy at 0 K (Hartree): -440.281639
Internal energy at 298.15 K (Hartree): -440.271297
Enthalpy at 298.15 K (Hartree): -440.270353
Free energy at 298.15 K (Hartree): -440.317303
Heat capacity at 298.15 K (cal/mol K): 36.42
Atomization energy at 0 K (kcal/mol): -1873.1049523651
Atomization energy at 298.15 K (kcal/mol): -1884.390074221
Atomization enthalpy at 298.15 K (kcal/mol): -1895.651978244
Atomization free energy at 298.15 K (kcal/mol): -1738.979923687