Molecule SMILES: CC1(O)C2CN2C1=N
Rotational constants A, B, C (GHz): 2.7566, 2.29151, 1.7911
Dipole moment mu (Debye): 1.9213
Isotropic polarizability alpha (Bohr^3): 65.76
HOMO energy (Hartree): -0.2466
LUMO energy (Hartree): 0.0001
HOMO-LUMO gap (Hartree): 0.2467
Electronic spatial extent r2 (Bohr^2): 810.8014
Zero-point vibrational energy (Hartree): 0.129599
Internal energy at 0 K (Hartree): -379.875932
Internal energy at 298.15 K (Hartree): -379.868191
Enthalpy at 298.15 K (Hartree): -379.867247
Free energy at 298.15 K (Hartree): -379.907483
Heat capacity at 298.15 K (cal/mol K): 29.349
Atomization energy at 0 K (kcal/mol): -1510.782510783
Atomization energy at 298.15 K (kcal/mol): -1520.144945063
Atomization enthalpy at 298.15 K (kcal/mol): -1529.035492575
Atomization free energy at 298.15 K (kcal/mol): -1403.208015404