Molecule SMILES: O=CCC1NC2COC12
Rotational constants A, B, C (GHz): 4.21944, 0.94455, 0.88554
Dipole moment mu (Debye): 4.0583
Isotropic polarizability alpha (Bohr^3): 72.88
HOMO energy (Hartree): -0.2352
LUMO energy (Hartree): -0.0169
HOMO-LUMO gap (Hartree): 0.2184
Electronic spatial extent r2 (Bohr^2): 1320.9971
Zero-point vibrational energy (Hartree): 0.147407
Internal energy at 0 K (Hartree): -439.037537
Internal energy at 298.15 K (Hartree): -439.029318
Enthalpy at 298.15 K (Hartree): -439.028374
Free energy at 298.15 K (Hartree): -439.071469
Heat capacity at 298.15 K (cal/mol K): 30.102
Atomization energy at 0 K (kcal/mol): -1720.271370361
Atomization energy at 298.15 K (kcal/mol): -1731.111588336
Atomization enthalpy at 298.15 K (kcal/mol): -1741.187500349
Atomization free energy at 298.15 K (kcal/mol): -1598.430457867