Molecule SMILES: CN=C1NC(=O)C(C)O1
Rotational constants A, B, C (GHz): 3.33551, 1.18292, 0.91819
Dipole moment mu (Debye): 1.5637
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2474
LUMO energy (Hartree): -0.005
HOMO-LUMO gap (Hartree): 0.2424
Electronic spatial extent r2 (Bohr^2): 1264.5771
Zero-point vibrational energy (Hartree): 0.135731
Internal energy at 0 K (Hartree): -455.209188
Internal energy at 298.15 K (Hartree): -455.200168
Enthalpy at 298.15 K (Hartree): -455.199224
Free energy at 298.15 K (Hartree): -455.243712
Heat capacity at 298.15 K (cal/mol K): 31.922
Atomization energy at 0 K (kcal/mol): -1679.379746376
Atomization energy at 298.15 K (kcal/mol): -1688.828149389
Atomization enthalpy at 298.15 K (kcal/mol): -1698.311065397
Atomization free energy at 298.15 K (kcal/mol): -1564.287693177