Molecule SMILES: OC12C3CC(C13)C21CN1
Rotational constants A, B, C (GHz): 2.54932, 1.92444, 1.40459
Dipole moment mu (Debye): 0.9354
Isotropic polarizability alpha (Bohr^3): 75.23
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.2812
Electronic spatial extent r2 (Bohr^2): 961.5329
Zero-point vibrational energy (Hartree): 0.148436
Internal energy at 0 K (Hartree): -401.855806
Internal energy at 298.15 K (Hartree): -401.848461
Enthalpy at 298.15 K (Hartree): -401.847517
Free energy at 298.15 K (Hartree): -401.887105
Heat capacity at 298.15 K (cal/mol K): 30.132
Atomization energy at 0 K (kcal/mol): -1742.909385045
Atomization energy at 298.15 K (kcal/mol): -1754.2986733951
Atomization enthalpy at 298.15 K (kcal/mol): -1764.374585408
Atomization free energy at 298.15 K (kcal/mol): -1619.6722650261