Molecule SMILES: OC12CC3(O)C1NC23
Rotational constants A, B, C (GHz): 3.91667, 2.12426, 1.65494
Dipole moment mu (Debye): 1.7022
Isotropic polarizability alpha (Bohr^3): 60.66
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2915
Electronic spatial extent r2 (Bohr^2): 774.24
Zero-point vibrational energy (Hartree): 0.118718
Internal energy at 0 K (Hartree): -399.69569
Internal energy at 298.15 K (Hartree): -399.688978
Enthalpy at 298.15 K (Hartree): -399.688034
Free energy at 298.15 K (Hartree): -399.725989
Heat capacity at 298.15 K (cal/mol K): 27.028
Atomization energy at 0 K (kcal/mol): -1409.9499721001
Atomization energy at 298.15 K (kcal/mol): -1419.069560397
Atomization enthalpy at 298.15 K (kcal/mol): -1427.367111904
Atomization free energy at 298.15 K (kcal/mol): -1308.3273995861