Molecule SMILES: CC1(C2CO2)C2CN1C2
Rotational constants A, B, C (GHz): 3.03067, 1.53421, 1.21642
Dipole moment mu (Debye): 2.1154
Isotropic polarizability alpha (Bohr^3): 78.82
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.3049
Electronic spatial extent r2 (Bohr^2): 1073.9411
Zero-point vibrational energy (Hartree): 0.171114
Internal energy at 0 K (Hartree): -403.033392
Internal energy at 298.15 K (Hartree): -403.02527
Enthalpy at 298.15 K (Hartree): -403.024326
Free energy at 298.15 K (Hartree): -403.066138
Heat capacity at 298.15 K (cal/mol K): 31.67
Atomization energy at 0 K (kcal/mol): -1854.0035784051
Atomization energy at 298.15 K (kcal/mol): -1866.68239775
Atomization enthalpy at 298.15 K (kcal/mol): -1877.944301773
Atomization free energy at 298.15 K (kcal/mol): -1718.3035021371