Molecule SMILES: CC12OC1CNCC2=O
Rotational constants A, B, C (GHz): 2.32263, 1.86418, 1.22198
Dipole moment mu (Debye): 2.6202
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): -0.0296
HOMO-LUMO gap (Hartree): 0.1942
Electronic spatial extent r2 (Bohr^2): 1040.741
Zero-point vibrational energy (Hartree): 0.148345
Internal energy at 0 K (Hartree): -439.087066
Internal energy at 298.15 K (Hartree): -439.078884
Enthalpy at 298.15 K (Hartree): -439.07794
Free energy at 298.15 K (Hartree): -439.119683
Heat capacity at 298.15 K (cal/mol K): 31.256
Atomization energy at 0 K (kcal/mol): -1751.351263622
Atomization energy at 298.15 K (kcal/mol): -1762.21469943
Atomization enthalpy at 298.15 K (kcal/mol): -1772.290611443
Atomization free energy at 298.15 K (kcal/mol): -1628.6851767931