Molecule SMILES: CC12CN1CC(CO)C2
Rotational constants A, B, C (GHz): 3.66483, 1.0425, 0.96496
Dipole moment mu (Debye): 2.5242
Isotropic polarizability alpha (Bohr^3): 81.69
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0742
HOMO-LUMO gap (Hartree): 0.2946
Electronic spatial extent r2 (Bohr^2): 1322.5024
Zero-point vibrational energy (Hartree): 0.194712
Internal energy at 0 K (Hartree): -404.331109
Internal energy at 298.15 K (Hartree): -404.321914
Enthalpy at 298.15 K (Hartree): -404.32097
Free energy at 298.15 K (Hartree): -404.364845
Heat capacity at 298.15 K (cal/mol K): 35.291
Atomization energy at 0 K (kcal/mol): -2040.4810554441
Atomization energy at 298.15 K (kcal/mol): -2054.2636631201
Atomization enthalpy at 298.15 K (kcal/mol): -2066.711559153
Atomization free energy at 298.15 K (kcal/mol): -1892.031251314