Molecule SMILES: CC12CNC1(C)C(=O)O2
Rotational constants A, B, C (GHz): 2.18955, 1.67121, 1.49496
Dipole moment mu (Debye): 3.3478
Isotropic polarizability alpha (Bohr^3): 71.94
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0053
HOMO-LUMO gap (Hartree): 0.2432
Electronic spatial extent r2 (Bohr^2): 1015.7297
Zero-point vibrational energy (Hartree): 0.146719
Internal energy at 0 K (Hartree): -439.098113
Internal energy at 298.15 K (Hartree): -439.089475
Enthalpy at 298.15 K (Hartree): -439.088531
Free energy at 298.15 K (Hartree): -439.130992
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1758.2833555451
Atomization energy at 298.15 K (kcal/mol): -1768.8606472491
Atomization enthalpy at 298.15 K (kcal/mol): -1778.936559262
Atomization free energy at 298.15 K (kcal/mol): -1635.781676074