Molecule SMILES: C1CC12COCC(=O)N2
Rotational constants A, B, C (GHz): 2.86007, 1.43324, 1.07189
Dipole moment mu (Debye): 3.6769
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0275
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1129.7617
Zero-point vibrational energy (Hartree): 0.148887
Internal energy at 0 K (Hartree): -439.102403
Internal energy at 298.15 K (Hartree): -439.094472
Enthalpy at 298.15 K (Hartree): -439.093528
Free energy at 298.15 K (Hartree): -439.135012
Heat capacity at 298.15 K (cal/mol K): 30.759
Atomization energy at 0 K (kcal/mol): -1760.9753691551
Atomization energy at 298.15 K (kcal/mol): -1771.996309722
Atomization enthalpy at 298.15 K (kcal/mol): -1782.072221735
Atomization free energy at 298.15 K (kcal/mol): -1638.304262254