Molecule SMILES: CC12CN1C(=N)C2O
Rotational constants A, B, C (GHz): 3.08599, 2.02951, 1.54573
Dipole moment mu (Debye): 4.5451
Isotropic polarizability alpha (Bohr^3): 66.73
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.001
HOMO-LUMO gap (Hartree): 0.2458
Electronic spatial extent r2 (Bohr^2): 865.3176
Zero-point vibrational energy (Hartree): 0.129805
Internal energy at 0 K (Hartree): -379.876088
Internal energy at 298.15 K (Hartree): -379.868269
Enthalpy at 298.15 K (Hartree): -379.867325
Free energy at 298.15 K (Hartree): -379.907937
Heat capacity at 298.15 K (cal/mol K): 29.201
Atomization energy at 0 K (kcal/mol): -1510.880402187
Atomization energy at 298.15 K (kcal/mol): -1520.193890765
Atomization enthalpy at 298.15 K (kcal/mol): -1529.084438277
Atomization free energy at 298.15 K (kcal/mol): -1403.49290449