Molecule SMILES: O=CC1=NC2CC2N1
Rotational constants A, B, C (GHz): 5.99288, 1.53272, 1.3293
Dipole moment mu (Debye): 2.7948
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0666
HOMO-LUMO gap (Hartree): 0.1627
Electronic spatial extent r2 (Bohr^2): 888.0381
Zero-point vibrational energy (Hartree): 0.108082
Internal energy at 0 K (Hartree): -378.72441
Internal energy at 298.15 K (Hartree): -378.717687
Enthalpy at 298.15 K (Hartree): -378.716743
Free energy at 298.15 K (Hartree): -378.75529
Heat capacity at 298.15 K (cal/mol K): 25.238
Atomization energy at 0 K (kcal/mol): -1416.043711999
Atomization energy at 298.15 K (kcal/mol): -1424.2678449531
Atomization enthalpy at 298.15 K (kcal/mol): -1431.972400455
Atomization free energy at 298.15 K (kcal/mol): -1321.419119853