Molecule SMILES: CC12CNC1CC(=O)O2
Rotational constants A, B, C (GHz): 2.66698, 1.56837, 1.29626
Dipole moment mu (Debye): 5.1749
Isotropic polarizability alpha (Bohr^3): 71.59
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2575
Electronic spatial extent r2 (Bohr^2): 1038.0823
Zero-point vibrational energy (Hartree): 0.148413
Internal energy at 0 K (Hartree): -439.118055
Internal energy at 298.15 K (Hartree): -439.110193
Enthalpy at 298.15 K (Hartree): -439.109249
Free energy at 298.15 K (Hartree): -439.15043
Heat capacity at 298.15 K (cal/mol K): 30.475
Atomization energy at 0 K (kcal/mol): -1770.7971400231
Atomization energy at 298.15 K (kcal/mol): -1781.861378711
Atomization enthalpy at 298.15 K (kcal/mol): -1791.937290724
Atomization free energy at 298.15 K (kcal/mol): -1647.979196016