Molecule SMILES: CC12NC1C1C(CO)C21
Rotational constants A, B, C (GHz): 3.61348, 1.04809, 1.01666
Dipole moment mu (Debye): 3.1493
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2063
LUMO energy (Hartree): 0.0723
HOMO-LUMO gap (Hartree): 0.2786
Electronic spatial extent r2 (Bohr^2): 1275.578
Zero-point vibrational energy (Hartree): 0.170205
Internal energy at 0 K (Hartree): -403.050936
Internal energy at 298.15 K (Hartree): -403.042167
Enthalpy at 298.15 K (Hartree): -403.041223
Free energy at 298.15 K (Hartree): -403.084488
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1865.012596301
Atomization energy at 298.15 K (kcal/mol): -1877.2854173231
Atomization enthalpy at 298.15 K (kcal/mol): -1888.547321346
Atomization free energy at 298.15 K (kcal/mol): -1729.8182922871