Molecule SMILES: CC1CN2C=NC(O)=C12
Rotational constants A, B, C (GHz): 2.78721, 1.53019, 1.04999
Dipole moment mu (Debye): 3.0381
Isotropic polarizability alpha (Bohr^3): 76.43
HOMO energy (Hartree): -0.1914
LUMO energy (Hartree): 0.038
HOMO-LUMO gap (Hartree): 0.2293
Electronic spatial extent r2 (Bohr^2): 1127.1448
Zero-point vibrational energy (Hartree): 0.137796
Internal energy at 0 K (Hartree): -418.01295
Internal energy at 298.15 K (Hartree): -418.005059
Enthalpy at 298.15 K (Hartree): -418.004114
Free energy at 298.15 K (Hartree): -418.045529
Heat capacity at 298.15 K (cal/mol K): 29.886
Atomization energy at 0 K (kcal/mol): -1692.914487997
Atomization energy at 298.15 K (kcal/mol): -1703.0719761801
Atomization enthalpy at 298.15 K (kcal/mol): -1712.554264679
Atomization free energy at 298.15 K (kcal/mol): -1576.857953465