Molecule SMILES: CC1CN2N=CN=C2O1
Rotational constants A, B, C (GHz): 4.57831, 1.35532, 1.09937
Dipole moment mu (Debye): 4.4706
Isotropic polarizability alpha (Bohr^3): 69.58
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1071.2232
Zero-point vibrational energy (Hartree): 0.127575
Internal energy at 0 K (Hartree): -434.092484
Internal energy at 298.15 K (Hartree): -434.085315
Enthalpy at 298.15 K (Hartree): -434.084371
Free energy at 298.15 K (Hartree): -434.124593
Heat capacity at 298.15 K (cal/mol K): 26.692
Atomization energy at 0 K (kcal/mol): -1594.218617459
Atomization energy at 298.15 K (kcal/mol): -1603.939986887
Atomization enthalpy at 298.15 K (kcal/mol): -1612.82990689
Atomization free energy at 298.15 K (kcal/mol): -1484.244527664