Molecule SMILES: CC12CNC(C1)C(=O)O2
Rotational constants A, B, C (GHz): 2.72973, 1.71934, 1.40093
Dipole moment mu (Debye): 3.6423
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 978.8988
Zero-point vibrational energy (Hartree): 0.149996
Internal energy at 0 K (Hartree): -439.132553
Internal energy at 298.15 K (Hartree): -439.125173
Enthalpy at 298.15 K (Hartree): -439.124228
Free energy at 298.15 K (Hartree): -439.164026
Heat capacity at 298.15 K (cal/mol K): 29.591
Atomization energy at 0 K (kcal/mol): -1779.894765505
Atomization energy at 298.15 K (kcal/mol): -1791.2614635311
Atomization enthalpy at 298.15 K (kcal/mol): -1801.336748035
Atomization free energy at 298.15 K (kcal/mol): -1656.51080838