Molecule SMILES: CC1C2OC(=O)C2N1C
Rotational constants A, B, C (GHz): 2.50073, 1.53751, 1.16681
Dipole moment mu (Debye): 4.5457
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.004
HOMO-LUMO gap (Hartree): 0.2315
Electronic spatial extent r2 (Bohr^2): 1105.2406
Zero-point vibrational energy (Hartree): 0.146817
Internal energy at 0 K (Hartree): -439.077549
Internal energy at 298.15 K (Hartree): -439.069126
Enthalpy at 298.15 K (Hartree): -439.068182
Free energy at 298.15 K (Hartree): -439.110596
Heat capacity at 298.15 K (cal/mol K): 31.32
Atomization energy at 0 K (kcal/mol): -1745.379260469
Atomization energy at 298.15 K (kcal/mol): -1756.091466608
Atomization enthalpy at 298.15 K (kcal/mol): -1766.167378621
Atomization free energy at 298.15 K (kcal/mol): -1622.98300251