Molecule SMILES: C1C(=O)OC(=N1)CCO
Rotational constants A, B, C (GHz): 5.82281, 0.77547, 0.69312
Dipole moment mu (Debye): 3.0553
Isotropic polarizability alpha (Bohr^3): 66.52
HOMO energy (Hartree): -0.2715
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1536.2802
Zero-point vibrational energy (Hartree): 0.123617
Internal energy at 0 K (Hartree): -475.071997
Internal energy at 298.15 K (Hartree): -475.063337
Enthalpy at 298.15 K (Hartree): -475.062392
Free energy at 298.15 K (Hartree): -475.106431
Heat capacity at 298.15 K (cal/mol K): 30.434
Atomization energy at 0 K (kcal/mol): -1605.5620976521
Atomization energy at 298.15 K (kcal/mol): -1614.3478511611
Atomization enthalpy at 298.15 K (kcal/mol): -1623.237143655
Atomization free energy at 298.15 K (kcal/mol): -1497.151132776