Molecule SMILES: CN1C(=N)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.47219, 1.61038, 1.0129
Dipole moment mu (Debye): 1.8408
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2476
Electronic spatial extent r2 (Bohr^2): 1134.5116
Zero-point vibrational energy (Hartree): 0.136645
Internal energy at 0 K (Hartree): -455.201733
Internal energy at 298.15 K (Hartree): -455.193069
Enthalpy at 298.15 K (Hartree): -455.192125
Free energy at 298.15 K (Hartree): -455.235245
Heat capacity at 298.15 K (cal/mol K): 31.738
Atomization energy at 0 K (kcal/mol): -1674.701666781
Atomization energy at 298.15 K (kcal/mol): -1684.373462998
Atomization enthalpy at 298.15 K (kcal/mol): -1693.856379006
Atomization free energy at 298.15 K (kcal/mol): -1558.974574474