Molecule SMILES: N=COC(C=O)C1CN1
Rotational constants A, B, C (GHz): 1.86771, 1.34909, 0.86193
Dipole moment mu (Debye): 1.5438
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2538
LUMO energy (Hartree): -0.0487
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1323.9374
Zero-point vibrational energy (Hartree): 0.134095
Internal energy at 0 K (Hartree): -455.10872
Internal energy at 298.15 K (Hartree): -455.099313
Enthalpy at 298.15 K (Hartree): -455.098369
Free energy at 298.15 K (Hartree): -455.144682
Heat capacity at 298.15 K (cal/mol K): 32.097
Atomization energy at 0 K (kcal/mol): -1616.3351721641
Atomization energy at 298.15 K (kcal/mol): -1625.540729194
Atomization enthalpy at 298.15 K (kcal/mol): -1635.023645202
Atomization free energy at 298.15 K (kcal/mol): -1502.145476907