Molecule SMILES: CC12CNC1C(CO)O2
Rotational constants A, B, C (GHz): 2.92366, 1.26773, 1.06231
Dipole moment mu (Debye): 3.7665
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2239
LUMO energy (Hartree): 0.0655
HOMO-LUMO gap (Hartree): 0.2894
Electronic spatial extent r2 (Bohr^2): 1203.2848
Zero-point vibrational energy (Hartree): 0.170694
Internal energy at 0 K (Hartree): -440.236251
Internal energy at 298.15 K (Hartree): -440.227365
Enthalpy at 298.15 K (Hartree): -440.226421
Free energy at 298.15 K (Hartree): -440.269854
Heat capacity at 298.15 K (cal/mol K): 33.796
Atomization energy at 0 K (kcal/mol): -1844.623573873
Atomization energy at 298.15 K (kcal/mol): -1856.8223488331
Atomization enthalpy at 298.15 K (kcal/mol): -1868.084252856
Atomization free energy at 298.15 K (kcal/mol): -1709.2052491461