Molecule SMILES: OC1CC11NC(=N)C1O
Rotational constants A, B, C (GHz): 2.73798, 1.29973, 1.12177
Dipole moment mu (Debye): 3.3982
Isotropic polarizability alpha (Bohr^3): 71.24
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1132.4434
Zero-point vibrational energy (Hartree): 0.134529
Internal energy at 0 K (Hartree): -455.10122
Internal energy at 298.15 K (Hartree): -455.092149
Enthalpy at 298.15 K (Hartree): -455.091205
Free energy at 298.15 K (Hartree): -455.135212
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1611.6288546641
Atomization energy at 298.15 K (kcal/mol): -1621.0452547181
Atomization enthalpy at 298.15 K (kcal/mol): -1630.5281707261
Atomization free energy at 298.15 K (kcal/mol): -1496.2029666771