Molecule SMILES: CCC1COC1=N
Rotational constants A, B, C (GHz): 4.22462, 2.22864, 1.57225
Dipole moment mu (Debye): 2.4244
Isotropic polarizability alpha (Bohr^3): 61.72
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0278
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 798.2759
Zero-point vibrational energy (Hartree): 0.13719
Internal energy at 0 K (Hartree): -325.781815
Internal energy at 298.15 K (Hartree): -325.774633
Enthalpy at 298.15 K (Hartree): -325.773689
Free energy at 298.15 K (Hartree): -325.813203
Heat capacity at 298.15 K (cal/mol K): 25.871
Atomization energy at 0 K (kcal/mol): -1504.175468522
Atomization energy at 298.15 K (kcal/mol): -1513.888680333
Atomization enthalpy at 298.15 K (kcal/mol): -1522.779855354
Atomization free energy at 298.15 K (kcal/mol): -1399.248433614