Molecule SMILES: CCC1OC11CNC1=O
Rotational constants A, B, C (GHz): 3.72271, 0.98091, 0.87025
Dipole moment mu (Debye): 4.232
Isotropic polarizability alpha (Bohr^3): 74.29
HOMO energy (Hartree): -0.2468
LUMO energy (Hartree): 0.0128
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1370.8014
Zero-point vibrational energy (Hartree): 0.146398
Internal energy at 0 K (Hartree): -439.086453
Internal energy at 298.15 K (Hartree): -439.077353
Enthalpy at 298.15 K (Hartree): -439.076409
Free energy at 298.15 K (Hartree): -439.120809
Heat capacity at 298.15 K (cal/mol K): 32.693
Atomization energy at 0 K (kcal/mol): -1750.9666006051
Atomization energy at 298.15 K (kcal/mol): -1761.253983151
Atomization enthalpy at 298.15 K (kcal/mol): -1771.329895164
Atomization free energy at 298.15 K (kcal/mol): -1629.391751927