Molecule SMILES: OC12CC1(NC2=N)C=O
Rotational constants A, B, C (GHz): 3.04876, 1.36478, 1.14207
Dipole moment mu (Debye): 2.9943
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0451
HOMO-LUMO gap (Hartree): 0.2027
Electronic spatial extent r2 (Bohr^2): 1062.3291
Zero-point vibrational energy (Hartree): 0.111497
Internal energy at 0 K (Hartree): -453.914686
Internal energy at 298.15 K (Hartree): -453.90653
Enthalpy at 298.15 K (Hartree): -453.905586
Free energy at 298.15 K (Hartree): -453.947478
Heat capacity at 298.15 K (cal/mol K): 30.518
Atomization energy at 0 K (kcal/mol): -1494.9197107721
Atomization energy at 298.15 K (kcal/mol): -1503.133176073
Atomization enthalpy at 298.15 K (kcal/mol): -1511.4301000711
Atomization free energy at 298.15 K (kcal/mol): -1392.111773757