Molecule SMILES: NC(=O)C1COC(=N)C1
Rotational constants A, B, C (GHz): 4.04861, 0.96423, 0.91404
Dipole moment mu (Debye): 4.8248
Isotropic polarizability alpha (Bohr^3): 70.73
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1292.4338
Zero-point vibrational energy (Hartree): 0.137333
Internal energy at 0 K (Hartree): -455.202099
Internal energy at 298.15 K (Hartree): -455.193436
Enthalpy at 298.15 K (Hartree): -455.192492
Free energy at 298.15 K (Hartree): -455.236446
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1674.931335075
Atomization energy at 298.15 K (kcal/mol): -1684.6037588011
Atomization enthalpy at 298.15 K (kcal/mol): -1694.086674809
Atomization free energy at 298.15 K (kcal/mol): -1559.728212783