Molecule SMILES: OCC12CC(C1)C(=O)N2
Rotational constants A, B, C (GHz): 3.12699, 1.33094, 1.13409
Dipole moment mu (Debye): 4.948
Isotropic polarizability alpha (Bohr^3): 72.18
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): 0.0243
HOMO-LUMO gap (Hartree): 0.2593
Electronic spatial extent r2 (Bohr^2): 1105.2546
Zero-point vibrational energy (Hartree): 0.148993
Internal energy at 0 K (Hartree): -439.0911
Internal energy at 298.15 K (Hartree): -439.08322
Enthalpy at 298.15 K (Hartree): -439.082276
Free energy at 298.15 K (Hartree): -439.123437
Heat capacity at 298.15 K (cal/mol K): 30.888
Atomization energy at 0 K (kcal/mol): -1753.8826349281
Atomization energy at 298.15 K (kcal/mol): -1764.935578454
Atomization enthalpy at 298.15 K (kcal/mol): -1775.011490467
Atomization free energy at 298.15 K (kcal/mol): -1631.0408455791