Molecule SMILES: CC12C3C(N=CN13)C2O
Rotational constants A, B, C (GHz): 2.75706, 1.95008, 1.38445
Dipole moment mu (Debye): 1.3478
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0089
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 937.7785
Zero-point vibrational energy (Hartree): 0.136608
Internal energy at 0 K (Hartree): -417.961719
Internal energy at 298.15 K (Hartree): -417.954271
Enthalpy at 298.15 K (Hartree): -417.953327
Free energy at 298.15 K (Hartree): -417.993133
Heat capacity at 298.15 K (cal/mol K): 29.516
Atomization energy at 0 K (kcal/mol): -1660.7665744181
Atomization energy at 298.15 K (kcal/mol): -1671.2020490881
Atomization enthalpy at 298.15 K (kcal/mol): -1680.684965096
Atomization free energy at 298.15 K (kcal/mol): -1543.978991901