Molecule SMILES: CCC1NC1COC=O
Rotational constants A, B, C (GHz): 3.96213, 0.69523, 0.67362
Dipole moment mu (Debye): 4.8946
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): 0.0136
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1732.9437
Zero-point vibrational energy (Hartree): 0.169742
Internal energy at 0 K (Hartree): -440.282935
Internal energy at 298.15 K (Hartree): -440.273003
Enthalpy at 298.15 K (Hartree): -440.272059
Free energy at 298.15 K (Hartree): -440.319311
Heat capacity at 298.15 K (cal/mol K): 34.731
Atomization energy at 0 K (kcal/mol): -1873.9182040291
Atomization energy at 298.15 K (kcal/mol): -1885.4606045751
Atomization enthalpy at 298.15 K (kcal/mol): -1896.722508598
Atomization free energy at 298.15 K (kcal/mol): -1740.2399617591