Molecule SMILES: CC12CNC1C(=O)O2
Rotational constants A, B, C (GHz): 3.37141, 2.13202, 1.58743
Dipole moment mu (Debye): 5.1998
Isotropic polarizability alpha (Bohr^3): 60.75
HOMO energy (Hartree): -0.2383
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 819.0905
Zero-point vibrational energy (Hartree): 0.119033
Internal energy at 0 K (Hartree): -399.79434
Internal energy at 298.15 K (Hartree): -399.787329
Enthalpy at 298.15 K (Hartree): -399.786385
Free energy at 298.15 K (Hartree): -399.825415
Heat capacity at 298.15 K (cal/mol K): 26.462
Atomization energy at 0 K (kcal/mol): -1471.85373495
Atomization energy at 298.15 K (kcal/mol): -1480.7856980561
Atomization enthalpy at 298.15 K (kcal/mol): -1489.083249563
Atomization free energy at 298.15 K (kcal/mol): -1370.7181094201