Molecule SMILES: CC12CCOC(=O)C1N2
Rotational constants A, B, C (GHz): 2.74678, 1.54298, 1.14731
Dipole moment mu (Debye): 4.5785
Isotropic polarizability alpha (Bohr^3): 72.17
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.009
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1085.9401
Zero-point vibrational energy (Hartree): 0.148903
Internal energy at 0 K (Hartree): -439.103628
Internal energy at 298.15 K (Hartree): -439.095593
Enthalpy at 298.15 K (Hartree): -439.094649
Free energy at 298.15 K (Hartree): -439.136349
Heat capacity at 298.15 K (cal/mol K): 30.663
Atomization energy at 0 K (kcal/mol): -1761.7440676801
Atomization energy at 298.15 K (kcal/mol): -1772.699747311
Atomization enthalpy at 298.15 K (kcal/mol): -1782.7756593241
Atomization free energy at 298.15 K (kcal/mol): -1639.143241787