Molecule SMILES: CN1CC(=O)C(O)C1=N
Rotational constants A, B, C (GHz): 2.49635, 1.58195, 1.01678
Dipole moment mu (Debye): 2.6347
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1137.7897
Zero-point vibrational energy (Hartree): 0.135245
Internal energy at 0 K (Hartree): -455.169166
Internal energy at 298.15 K (Hartree): -455.160137
Enthalpy at 298.15 K (Hartree): -455.159193
Free energy at 298.15 K (Hartree): -455.203196
Heat capacity at 298.15 K (cal/mol K): 32.372
Atomization energy at 0 K (kcal/mol): -1654.2655811781
Atomization energy at 298.15 K (kcal/mol): -1663.70833661
Atomization enthalpy at 298.15 K (kcal/mol): -1673.191252618
Atomization free energy at 298.15 K (kcal/mol): -1538.863538533