Molecule SMILES: CC1=C2C(O)CN2N=C1
Rotational constants A, B, C (GHz): 2.65958, 1.54464, 1.03275
Dipole moment mu (Debye): 1.3652
Isotropic polarizability alpha (Bohr^3): 76.54
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0163
HOMO-LUMO gap (Hartree): 0.2495
Electronic spatial extent r2 (Bohr^2): 1140.4122
Zero-point vibrational energy (Hartree): 0.137221
Internal energy at 0 K (Hartree): -417.9899
Internal energy at 298.15 K (Hartree): -417.981654
Enthalpy at 298.15 K (Hartree): -417.980709
Free energy at 298.15 K (Hartree): -418.023541
Heat capacity at 298.15 K (cal/mol K): 30.027
Atomization energy at 0 K (kcal/mol): -1678.450405547
Atomization energy at 298.15 K (kcal/mol): -1688.385128035
Atomization enthalpy at 298.15 K (kcal/mol): -1697.867416534
Atomization free energy at 298.15 K (kcal/mol): -1563.0602855731