Molecule SMILES: CC12CNC1(CO)CO2
Rotational constants A, B, C (GHz): 2.56196, 1.31514, 1.29557
Dipole moment mu (Debye): 1.2307
Isotropic polarizability alpha (Bohr^3): 74.42
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0539
HOMO-LUMO gap (Hartree): 0.2853
Electronic spatial extent r2 (Bohr^2): 1123.2699
Zero-point vibrational energy (Hartree): 0.170677
Internal energy at 0 K (Hartree): -440.238141
Internal energy at 298.15 K (Hartree): -440.229192
Enthalpy at 298.15 K (Hartree): -440.228248
Free energy at 298.15 K (Hartree): -440.271837
Heat capacity at 298.15 K (cal/mol K): 33.819
Atomization energy at 0 K (kcal/mol): -1845.809565883
Atomization energy at 298.15 K (kcal/mol): -1857.9688077761
Atomization enthalpy at 298.15 K (kcal/mol): -1869.230711799
Atomization free energy at 298.15 K (kcal/mol): -1710.449599493