Molecule SMILES: CC12C3C(O)C1N=CN23
Rotational constants A, B, C (GHz): 2.41159, 1.95611, 1.4733
Dipole moment mu (Debye): 1.1917
Isotropic polarizability alpha (Bohr^3): 71.17
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2296
Electronic spatial extent r2 (Bohr^2): 942.2576
Zero-point vibrational energy (Hartree): 0.136657
Internal energy at 0 K (Hartree): -417.961708
Internal energy at 298.15 K (Hartree): -417.954241
Enthalpy at 298.15 K (Hartree): -417.953297
Free energy at 298.15 K (Hartree): -417.993225
Heat capacity at 298.15 K (cal/mol K): 29.51
Atomization energy at 0 K (kcal/mol): -1660.7596718191
Atomization energy at 298.15 K (kcal/mol): -1671.1832238181
Atomization enthalpy at 298.15 K (kcal/mol): -1680.6661398261
Atomization free energy at 298.15 K (kcal/mol): -1544.036722729