Molecule SMILES: CC1NC(=O)COC1=N
Rotational constants A, B, C (GHz): 2.77186, 1.42309, 1.10487
Dipole moment mu (Debye): 1.8208
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0096
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1107.1177
Zero-point vibrational energy (Hartree): 0.137198
Internal energy at 0 K (Hartree): -455.191555
Internal energy at 298.15 K (Hartree): -455.183164
Enthalpy at 298.15 K (Hartree): -455.18222
Free energy at 298.15 K (Hartree): -455.224918
Heat capacity at 298.15 K (cal/mol K): 31.099
Atomization energy at 0 K (kcal/mol): -1668.314880179
Atomization energy at 298.15 K (kcal/mol): -1678.157986353
Atomization enthalpy at 298.15 K (kcal/mol): -1687.640902361
Atomization free energy at 298.15 K (kcal/mol): -1552.494289031